Mg29Ir4
传统材料 TRAMP-ID: mp-31499 · 空间群: F-43m (#216)
基础信息
化学式
Mg29Ir4
MP-ID
mp-31499
元素数
2
位点数
99
密度
3.7354
g/cm³
体积
1,965.37
ų
晶胞参数 a
14.0600
Å
晶胞参数 b
14.0600
Å
晶胞参数 c
14.0600
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
F-43m
点群
-43m
晶体系统
Cubic
Bravais 格子
cF
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.16410
eV/atom
能量/原子
-2.66826
eV/atom
凸包距离
0.0012
eV/atom
未修正能量
-2.6683
eV/atom
体积/原子
19.85
ų
c/a 比
1.0000
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
Yes
总磁矩
0.9890
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000500
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 · 0.879
元素家族
N/A
溶质分数
0.121
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.860
家族
Mg-based Alloy
基质元素
Mg · 0.879
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-31499
参考引用
The crystal structure and related material properties of Mg29Ir4 were obtained from the Materials Project database (MP-ID: mp-31499, 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_Mg29Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.06002715
_cell_length_b 14.06002699
_cell_length_c 14.06002771
_cell_angle_alpha 59.99999828
_cell_angle_beta 59.99999865
_cell_angle_gamma 60.00000009
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg29Ir4
_chemical_formula_sum 'Mg87 Ir12'
_cell_volume 1965.36619799
_cell_formula_units_Z 3
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 0.15965856 0.15965856 0.94379577 1.0
Mg Mg1 1 0.15965856 0.94379577 0.73688810 1.0
Mg Mg2 1 0.73688810 0.15965856 0.15965856 1.0
Mg Mg3 1 0.15965856 0.73688810 0.15965856 1.0
Mg Mg4 1 0.94379577 0.15965856 0.73688810 1.0
Mg Mg5 1 0.94379577 0.73688810 0.15965856 1.0
Mg Mg6 1 0.73688810 0.94379577 0.15965856 1.0
Mg Mg7 1 0.94379577 0.15965856 0.15965856 1.0
Mg Mg8 1 0.15965856 0.94379577 0.15965856 1.0
Mg Mg9 1 0.73688810 0.15965856 0.94379577 1.0
Mg Mg10 1 0.15965856 0.73688810 0.94379577 1.0
Mg Mg11 1 0.15965856 0.15965856 0.73688810 1.0
Mg Mg12 1 0.76878341 0.76878341 0.43204889 1.0
Mg Mg13 1 0.76878341 0.43204889 0.03038429 1.0
Mg Mg14 1 0.03038429 0.76878341 0.76878341 1.0
Mg Mg15 1 0.76878341 0.03038429 0.76878341 1.0
Mg Mg16 1 0.43204889 0.76878341 0.03038429 1.0
Mg Mg17 1 0.43204889 0.03038429 0.76878341 1.0
Mg Mg18 1 0.03038429 0.43204889 0.76878341 1.0
Mg Mg19 1 0.43204889 0.76878341 0.76878341 1.0
Mg Mg20 1 0.76878341 0.43204889 0.76878341 1.0
Mg Mg21 1 0.03038429 0.76878341 0.43204889 1.0
Mg Mg22 1 0.76878341 0.03038429 0.43204889 1.0
Mg Mg23 1 0.76878341 0.76878341 0.03038429 1.0
Mg Mg24 1 0.28409249 0.28409249 0.93073141 1.0
Mg Mg25 1 0.28409249 0.93073141 0.50108360 1.0
Mg Mg26 1 0.50108360 0.28409249 0.28409249 1.0
Mg Mg27 1 0.28409249 0.50108360 0.28409249 1.0
Mg Mg28 1 0.93073141 0.28409249 0.50108360 1.0
Mg Mg29 1 0.93073141 0.50108360 0.28409249 1.0
Mg Mg30 1 0.50108360 0.93073141 0.28409249 1.0
Mg Mg31 1 0.93073141 0.28409249 0.28409249 1.0
Mg Mg32 1 0.28409249 0.93073141 0.28409249 1.0
Mg Mg33 1 0.50108360 0.28409249 0.93073141 1.0
Mg Mg34 1 0.28409249 0.50108360 0.93073141 1.0
Mg Mg35 1 0.28409249 0.28409249 0.50108360 1.0
Mg Mg36 1 0.52148220 0.52148220 0.78425424 1.0
Mg Mg37 1 0.52148220 0.78425424 0.17278136 1.0
Mg Mg38 1 0.17278136 0.52148220 0.52148220 1.0
Mg Mg39 1 0.52148220 0.17278136 0.52148220 1.0
Mg Mg40 1 0.78425424 0.52148220 0.17278136 1.0
Mg Mg41 1 0.78425424 0.17278136 0.52148220 1.0
Mg Mg42 1 0.17278136 0.78425424 0.52148220 1.0
Mg Mg43 1 0.78425424 0.52148220 0.52148220 1.0
Mg Mg44 1 0.52148220 0.78425424 0.52148220 1.0
Mg Mg45 1 0.17278136 0.52148220 0.78425424 1.0
Mg Mg46 1 0.52148220 0.17278136 0.78425424 1.0
Mg Mg47 1 0.52148220 0.52148220 0.17278136 1.0
Mg Mg48 1 0.01976682 0.01976682 0.36684954 1.0
Mg Mg49 1 0.01976682 0.36684954 0.59361682 1.0
Mg Mg50 1 0.59361682 0.01976682 0.01976682 1.0
Mg Mg51 1 0.01976682 0.59361682 0.01976682 1.0
Mg Mg52 1 0.36684954 0.01976682 0.59361682 1.0
Mg Mg53 1 0.36684954 0.59361682 0.01976682 1.0
Mg Mg54 1 0.59361682 0.36684954 0.01976682 1.0
Mg Mg55 1 0.36684954 0.01976682 0.01976682 1.0
Mg Mg56 1 0.01976682 0.36684954 0.01976682 1.0
Mg Mg57 1 0.59361682 0.01976682 0.36684954 1.0
Mg Mg58 1 0.01976682 0.59361682 0.36684954 1.0
Mg Mg59 1 0.01976682 0.01976682 0.59361682 1.0
Mg Mg60 1 0.35650628 0.14349372 0.14349372 1.0
Mg Mg61 1 0.14349372 0.14349372 0.35650628 1.0
Mg Mg62 1 0.35650628 0.35650628 0.14349372 1.0
Mg Mg63 1 0.14349372 0.35650628 0.35650628 1.0
Mg Mg64 1 0.14349372 0.35650628 0.14349372 1.0
Mg Mg65 1 0.35650628 0.14349372 0.35650628 1.0
Mg Mg66 1 0.86629461 0.63370539 0.63370539 1.0
Mg Mg67 1 0.63370539 0.63370539 0.86629461 1.0
Mg Mg68 1 0.86629461 0.86629461 0.63370539 1.0
Mg Mg69 1 0.63370539 0.86629461 0.86629461 1.0
Mg Mg70 1 0.63370539 0.86629461 0.63370539 1.0
Mg Mg71 1 0.86629461 0.63370539 0.86629461 1.0
Mg Mg72 1 0.67943450 0.32056550 0.32056550 1.0
Mg Mg73 1 0.32056550 0.32056550 0.67943450 1.0
Mg Mg74 1 0.67943450 0.67943450 0.32056550 1.0
Mg Mg75 1 0.32056550 0.67943450 0.67943450 1.0
Mg Mg76 1 0.32056550 0.67943450 0.32056550 1.0
Mg Mg77 1 0.67943450 0.32056550 0.67943450 1.0
Mg Mg78 1 0.55118968 0.55118968 0.55118968 1.0
Mg Mg79 1 0.55118968 0.55118968 0.34642896 1.0
Mg Mg80 1 0.34642896 0.55118968 0.55118968 1.0
Mg Mg81 1 0.55118968 0.34642896 0.55118968 1.0
Mg Mg82 1 0.91491523 0.91491523 0.91491523 1.0
Mg Mg83 1 0.91491523 0.91491523 0.25525231 1.0
Mg Mg84 1 0.25525231 0.91491523 0.91491523 1.0
Mg Mg85 1 0.91491523 0.25525231 0.91491523 1.0
Mg Mg86 1 0.00000000 -0.00000000 -0.00000000 1.0
Ir Ir87 1 0.15072122 0.15072122 0.15072122 1.0
Ir Ir88 1 0.15072122 0.15072122 0.54783534 1.0
Ir Ir89 1 0.54783534 0.15072122 0.15072122 1.0
Ir Ir90 1 0.15072122 0.54783534 0.15072122 1.0
Ir Ir91 1 0.41756169 0.41756169 0.41756169 1.0
Ir Ir92 1 0.41756169 0.41756169 0.74731293 1.0
Ir Ir93 1 0.74731293 0.41756169 0.41756169 1.0
Ir Ir94 1 0.41756169 0.74731293 0.41756169 1.0
Ir Ir95 1 0.65483630 0.65483630 0.65483630 1.0
Ir Ir96 1 0.65483630 0.65483630 0.03549009 1.0
Ir Ir97 1 0.03549009 0.65483630 0.65483630 1.0
Ir Ir98 1 0.65483630 0.03549009 0.65483630 1.0