Mg29Ir4

传统材料 TRA

MP-ID: mp-31499 · 空间群: F-43m (#216)

Materials Project API

基础信息

化学式

Mg29Ir4

MP-ID

mp-31499

元素数

位点数

密度

3.7354

g/cm³

体积

1,965.37

Å³

晶胞参数 a

14.0600

晶胞参数 b

14.0600

晶胞参数 c

14.0600

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

稳定性

堆积分数

0.7405

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
7.70	11.4800	46.4	(1,1,1)
8.89	9.9419	1.5	(1,1,0)
12.59	7.0300	14.8	(2,1,1)
14.78	5.9952	6.4	(2,2,1)
15.44	5.7400	25.1	(2,2,2)
17.84	4.9710	52.9	(2,2,0)
19.46	4.5617	4.4	(3,2,2)
19.46	4.5617	6.2	(2,0,-1)
19.97	4.4462	2.8	(3,2,1)
21.90	4.0588	95.7	(3,3,2)
23.24	3.8267	17.2	(3,3,1)
25.34	3.5150	16.1	(4,2,2)
26.52	3.3610	1.1	(4,3,2)
26.90	3.3140	4.0	(4,3,3)
28.39	3.1439	12.7	(4,3,1)
29.46	3.0323	2.3	(4,4,3)
29.81	2.9976	7.5	(4,4,2)
31.16	2.8700	8.3	(4,4,4)
32.15	2.7843	6.0	(5,3,3)
32.47	2.7574	1.1	(5,3,2)
33.73	2.6571	5.7	(5,4,3)
34.65	2.5887	2.7	(5,4,2)
37.01	2.4292	5.9	(5,5,3)
37.29	2.4113	17.4	(5,1,4)

获取直接链接

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

Å³

c/a 比

1.0000

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

0.9890

μB

磁有序

Unknown

磁性位点数

磁化强度/体积

0.000500

μB/Å³

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

评分

0.860

家族

Mg-based Alloy

基质元素

Mg · 0.879

关联任务

关联的计算任务 ID（3 个）

aaacackk aaacbbcg aaadkand

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

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

获取直接链接