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Mg4H2Ir3

Alexandria ALEX

Alex-ID: agm006138554 · 空间群: C2 (#5)

基础信息

化学式
Mg4H2Ir3
Alex-ID
agm006138554
元素数
3
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
130.64
ų
晶胞参数 a
7.0409
Å
晶胞参数 b
4.8779
Å
晶胞参数 c
4.5588
Å
α 角
61.99
°
β 角
70.95
°
γ 角
82.18
°

组成

元素组成(原子分数)
组成信息
化学式
Mg4H2Ir3
Mg
4.00 · 44.4%
H
2.00 · 22.2%
Ir
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0714
eV/atom
形成能
-0.3327
eV/atom
校正后总能量
-42.4352
eV
原始总能量
-42.4352
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.0581
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1382_spg5

分解产物

Mg2H2Ir MgIr

计算时间

2023-07-26 21:15:52.230784

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138554).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006138554
data_agm006138554
_cell_length_a     7.04094
_cell_length_b     4.87790
_cell_length_c     4.55883
_cell_angle_alpha  61.99238
_cell_angle_beta   70.95178
_cell_angle_gamma  82.18474
_cell_volume       130.63876
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.66767 0.34288 0.28153 1.00000
  Mg2 Mg 0.44538 0.66215 0.71816 1.00000
  Mg3 Mg 0.99514 0.25942 0.66126 1.00000
  Mg4 Mg 0.21914 0.94084 0.19250 1.00000
  H1 H 0.46236 0.14846 0.17118 1.00000
  H2 H 0.20133 0.45442 0.14830 1.00000
  Ir1 Ir 0.63365 0.95088 0.99575 1.00000
  Ir2 Ir 0.02993 0.65204 0.94781 1.00000
  Ir3 Ir 0.83219 0.80153 0.48453 1.00000
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