MgIr
传统材料 TRAMP-ID: mp-683946 · 空间群: Cmce (#64)
基础信息
化学式
MgIr
MP-ID
mp-683946
元素数
2
位点数
152
密度
10.6697
g/cm³
体积
2,561.03
ų
晶胞参数 a
12.3617
Å
晶胞参数 b
12.3617
Å
晶胞参数 c
16.9059
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.55
°
空间群
Cmce
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.36112
eV/atom
能量/原子
-5.59557
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.5956
eV/atom
体积/原子
16.85
ų
c/a 比
1.3676
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0202
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Mg · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.789
家族
Mg-based Alloy
基质元素
Mg · 0.500
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-683946
参考引用
The crystal structure and related material properties of MgIr were obtained from the Materials Project database (MP-ID: mp-683946, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# generated using pymatgen
data_MgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.36168125
_cell_length_b 12.36168125
_cell_length_c 16.90591400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.54793865
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIr
_chemical_formula_sum 'Mg76 Ir76'
_cell_volume 2561.02790497
_cell_formula_units_Z 76
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.64171700 0.39164200 0.83045100 1.0
Mg Mg1 1 0.10508500 0.84007200 0.83742700 1.0
Mg Mg2 1 0.62542700 0.16929100 0.40542500 1.0
Mg Mg3 1 0.87457300 0.33070900 0.90542500 1.0
Mg Mg4 1 0.96542300 0.70229200 0.23115000 1.0
Mg Mg5 1 0.54883400 0.54883400 0.93422200 1.0
Mg Mg6 1 0.76234000 0.76234000 0.99737500 1.0
Mg Mg7 1 0.24680100 0.24680100 0.82365200 1.0
Mg Mg8 1 0.45496500 0.20933600 0.06126900 1.0
Mg Mg9 1 0.46542300 0.20229200 0.26885000 1.0
Mg Mg10 1 0.65992800 0.39491500 0.33742700 1.0
Mg Mg11 1 0.83070900 0.37457300 0.59457500 1.0
Mg Mg12 1 0.99728200 0.53920200 0.83504100 1.0
Mg Mg13 1 0.37457300 0.83070900 0.59457500 1.0
Mg Mg14 1 0.53457700 0.79770800 0.73115000 1.0
Mg Mg15 1 0.84007200 0.10508500 0.83742700 1.0
Mg Mg16 1 0.36000200 0.81640600 0.07513500 1.0
Mg Mg17 1 0.13999800 0.68359400 0.57513500 1.0
Mg Mg18 1 0.95116600 0.95116600 0.43422200 1.0
Mg Mg19 1 0.15992800 0.89491500 0.16257300 1.0
Mg Mg20 1 0.60835800 0.35828300 0.16954900 1.0
Mg Mg21 1 0.54503500 0.79066400 0.93873100 1.0
Mg Mg22 1 0.20933600 0.45496500 0.06126900 1.0
Mg Mg23 1 0.12542700 0.66929100 0.09457500 1.0
Mg Mg24 1 0.23766000 0.23766000 0.00262500 1.0
Mg Mg25 1 0.96079800 0.50271800 0.33504100 1.0
Mg Mg26 1 0.50271800 0.96079800 0.33504100 1.0
Mg Mg27 1 0.60508500 0.34007200 0.66257300 1.0
Mg Mg28 1 0.86000200 0.31640600 0.42486500 1.0
Mg Mg29 1 0.43770400 0.43770400 0.56754200 1.0
Mg Mg30 1 0.79066400 0.54503500 0.93873100 1.0
Mg Mg31 1 0.29066400 0.04503500 0.56126900 1.0
Mg Mg32 1 0.70933600 0.95496500 0.43873100 1.0
Mg Mg33 1 0.08514600 0.08514600 0.26532500 1.0
Mg Mg34 1 0.91485400 0.91485400 0.73467500 1.0
Mg Mg35 1 0.68359400 0.13999800 0.57513500 1.0
Mg Mg36 1 0.29770800 0.03457700 0.76885000 1.0
Mg Mg37 1 0.18359400 0.63999800 0.92486500 1.0
Mg Mg38 1 0.56229600 0.56229600 0.43245800 1.0
Mg Mg39 1 0.33070900 0.87457300 0.90542500 1.0
Mg Mg40 1 0.46079800 0.00271800 0.16495900 1.0
Mg Mg41 1 0.95496500 0.70933600 0.43873100 1.0
Mg Mg42 1 0.39491500 0.65992800 0.33742700 1.0
Mg Mg43 1 0.26234000 0.26234000 0.50262500 1.0
Mg Mg44 1 0.89164200 0.14171700 0.66954900 1.0
Mg Mg45 1 0.74680100 0.74680100 0.67634800 1.0
Mg Mg46 1 0.04883400 0.04883400 0.56577800 1.0
Mg Mg47 1 0.45116600 0.45116600 0.06577800 1.0
Mg Mg48 1 0.35828300 0.60835800 0.16954900 1.0
Mg Mg49 1 0.49728200 0.03920200 0.66495900 1.0
Mg Mg50 1 0.81640600 0.36000200 0.07513500 1.0
Mg Mg51 1 0.03920200 0.49728200 0.66495900 1.0
Mg Mg52 1 0.31640600 0.86000200 0.42486500 1.0
Mg Mg53 1 0.79770800 0.53457700 0.73115000 1.0
Mg Mg54 1 0.10835800 0.85828300 0.33045100 1.0
Mg Mg55 1 0.16929100 0.62542700 0.40542500 1.0
Mg Mg56 1 0.75319900 0.75319900 0.17634800 1.0
Mg Mg57 1 0.85828300 0.10835800 0.33045100 1.0
Mg Mg58 1 0.66929100 0.12542700 0.09457500 1.0
Mg Mg59 1 0.53920200 0.99728200 0.83504100 1.0
Mg Mg60 1 0.73766000 0.73766000 0.49737500 1.0
Mg Mg61 1 0.00271800 0.46079800 0.16495900 1.0
Mg Mg62 1 0.39164200 0.64171700 0.83045100 1.0
Mg Mg63 1 0.20229200 0.46542300 0.26885000 1.0
Mg Mg64 1 0.63999800 0.18359400 0.92486500 1.0
Mg Mg65 1 0.34007200 0.60508500 0.66257300 1.0
Mg Mg66 1 0.93770400 0.93770400 0.93245800 1.0
Mg Mg67 1 0.89491500 0.15992800 0.16257300 1.0
Mg Mg68 1 0.41485400 0.41485400 0.76532500 1.0
Mg Mg69 1 0.06229600 0.06229600 0.06754200 1.0
Mg Mg70 1 0.70229200 0.96542300 0.23115000 1.0
Mg Mg71 1 0.58514600 0.58514600 0.23467500 1.0
Mg Mg72 1 0.04503500 0.29066400 0.56126900 1.0
Mg Mg73 1 0.03457700 0.29770800 0.76885000 1.0
Mg Mg74 1 0.14171700 0.89164200 0.66954900 1.0
Mg Mg75 1 0.25319900 0.25319900 0.32365200 1.0
Ir Ir76 1 0.95992900 0.82363000 0.08699800 1.0
Ir Ir77 1 0.76912300 0.62526700 0.33775900 1.0
Ir Ir78 1 0.88481300 0.61612500 0.08758300 1.0
Ir Ir79 1 0.98158600 0.70627000 0.71399800 1.0
Ir Ir80 1 0.82363000 0.95992900 0.08699800 1.0
Ir Ir81 1 0.51841400 0.79373000 0.21399800 1.0
Ir Ir82 1 0.32956100 0.82956100 0.25000000 1.0
Ir Ir83 1 0.54007100 0.67637000 0.58699800 1.0
Ir Ir84 1 0.73087700 0.87473300 0.83775900 1.0
Ir Ir85 1 0.62526700 0.76912300 0.33775900 1.0
Ir Ir86 1 0.33464200 0.33464200 0.17002500 1.0
Ir Ir87 1 0.61518700 0.88387500 0.58758300 1.0
Ir Ir88 1 0.36273400 0.63726600 0.50000000 1.0
Ir Ir89 1 0.82305000 0.32305000 0.75000000 1.0
Ir Ir90 1 0.67043900 0.17043900 0.75000000 1.0
Ir Ir91 1 0.12584700 0.87415300 0.50000000 1.0
Ir Ir92 1 0.01730500 0.29509700 0.04217000 1.0
Ir Ir93 1 0.45205300 0.31859700 0.91585600 1.0
Ir Ir94 1 0.37415300 0.62584700 0.00000000 1.0
Ir Ir95 1 0.13726600 0.86273400 0.00000000 1.0
Ir Ir96 1 0.79509700 0.51730500 0.45783000 1.0
Ir Ir97 1 0.87415300 0.12584700 0.50000000 1.0
Ir Ir98 1 0.93192800 0.93192800 0.21799900 1.0
Ir Ir99 1 0.83464200 0.83464200 0.32997500 1.0
Ir Ir100 1 0.38481300 0.11612500 0.41241700 1.0
Ir Ir101 1 0.11518700 0.38387500 0.91241700 1.0
Ir Ir102 1 0.31859700 0.45205300 0.91585600 1.0
Ir Ir103 1 0.81859700 0.95205300 0.58414400 1.0
Ir Ir104 1 0.67637000 0.54007100 0.58699800 1.0
Ir Ir105 1 0.29373000 0.01841400 0.28600200 1.0
Ir Ir106 1 0.04794700 0.18140300 0.41585600 1.0
Ir Ir107 1 0.17695000 0.67695000 0.25000000 1.0
Ir Ir108 1 0.18140300 0.04794700 0.41585600 1.0
Ir Ir109 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir110 1 0.16535800 0.16535800 0.67002500 1.0
Ir Ir111 1 0.43192800 0.43192800 0.28200100 1.0
Ir Ir112 1 0.54794700 0.68140300 0.08414400 1.0
Ir Ir113 1 0.66535800 0.66535800 0.82997500 1.0
Ir Ir114 1 0.68140300 0.54794700 0.08414400 1.0
Ir Ir115 1 0.17637000 0.04007100 0.91300200 1.0
Ir Ir116 1 0.87473300 0.73087700 0.83775900 1.0
Ir Ir117 1 0.48269500 0.20490300 0.54217000 1.0
Ir Ir118 1 0.45992900 0.32363000 0.41300200 1.0
Ir Ir119 1 0.01841400 0.29373000 0.28600200 1.0
Ir Ir120 1 0.51730500 0.79509700 0.45783000 1.0
Ir Ir121 1 0.67695000 0.17695000 0.25000000 1.0
Ir Ir122 1 0.20627000 0.48158600 0.78600200 1.0
Ir Ir123 1 0.26912300 0.12526700 0.16224100 1.0
Ir Ir124 1 0.82956100 0.32956100 0.25000000 1.0
Ir Ir125 1 0.37473300 0.23087700 0.66224100 1.0
Ir Ir126 1 0.29509700 0.01730500 0.04217000 1.0
Ir Ir127 1 0.88387500 0.61518700 0.58758300 1.0
Ir Ir128 1 0.61612500 0.88481300 0.08758300 1.0
Ir Ir129 1 0.70490300 0.98269500 0.95783000 1.0
Ir Ir130 1 0.23087700 0.37473300 0.66224100 1.0
Ir Ir131 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir132 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir133 1 0.38387500 0.11518700 0.91241700 1.0
Ir Ir134 1 0.70627000 0.98158600 0.71399800 1.0
Ir Ir135 1 0.11612500 0.38481300 0.41241700 1.0
Ir Ir136 1 0.20490300 0.48269500 0.54217000 1.0
Ir Ir137 1 0.06807200 0.06807200 0.78200100 1.0
Ir Ir138 1 0.48158600 0.20627000 0.78600200 1.0
Ir Ir139 1 0.32363000 0.45992900 0.41300200 1.0
Ir Ir140 1 0.98269500 0.70490300 0.95783000 1.0
Ir Ir141 1 0.95205300 0.81859700 0.58414400 1.0
Ir Ir142 1 0.86273400 0.13726600 0.00000000 1.0
Ir Ir143 1 0.63726600 0.36273400 0.50000000 1.0
Ir Ir144 1 0.79373000 0.51841400 0.21399800 1.0
Ir Ir145 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir146 1 0.04007100 0.17637000 0.91300200 1.0
Ir Ir147 1 0.62584700 0.37415300 0.00000000 1.0
Ir Ir148 1 0.17043900 0.67043900 0.75000000 1.0
Ir Ir149 1 0.32305000 0.82305000 0.75000000 1.0
Ir Ir150 1 0.56807200 0.56807200 0.71799900 1.0
Ir Ir151 1 0.12526700 0.26912300 0.16224100 1.0