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Mo2Ir3Ru4

Alexandria ALEX

Alex-ID: agm005657438 · 空间群: C2/c (#15)

基础信息

化学式
Mo2Ir3Ru4
Alex-ID
agm005657438
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
267.34
ų
晶胞参数 a
7.2225
Å
晶胞参数 b
6.1009
Å
晶胞参数 c
6.1010
Å
α 角
96.02
°
β 角
89.69
°
γ 角
89.69
°

组成

元素组成(原子分数)
组成信息
化学式
Mo2Ir3Ru4
Mo
4.00 · 22.2%
Ir
6.00 · 33.3%
Ru
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.2131
eV/atom
形成能
0.0259
eV/atom
校正后总能量
-170.2317
eV
原始总能量
-170.2317
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0304
eV
费米能级态密度
16.7775
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_853_spg15

分解产物

MoIrRu2 MoIr2 Ru

计算时间

2023-06-27 10:48:34.848359

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: agm005657438).

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 agm005657438
data_agm005657438
_cell_length_a     7.22250
_cell_length_b     6.10091
_cell_length_c     6.10099
_cell_angle_alpha  96.02348
_cell_angle_beta   89.68760
_cell_angle_gamma  89.68745
_cell_volume       267.33994
_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
  Mo1 Mo 0.42408 0.20712 0.46820 1.00000
  Mo2 Mo 0.07592 0.53180 0.79288 1.00000
  Mo3 Mo 0.57592 0.79288 0.53180 1.00000
  Mo4 Mo 0.92408 0.46820 0.20712 1.00000
  Ir1 Ir 0.75354 0.07390 0.25659 1.00000
  Ir2 Ir 0.74646 0.74340 0.92610 1.00000
  Ir3 Ir 0.24646 0.92610 0.74341 1.00000
  Ir4 Ir 0.25354 0.25660 0.07390 1.00000
  Ir5 Ir 0.25000 0.58962 0.41038 1.00000
  Ir6 Ir 0.75000 0.41038 0.58962 1.00000
  Ru1 Ru 0.43189 0.87073 0.14005 1.00000
  Ru2 Ru 0.06811 0.85995 0.12927 1.00000
  Ru3 Ru 0.56811 0.12927 0.85995 1.00000
  Ru4 Ru 0.93189 0.14005 0.87073 1.00000
  Ru5 Ru 0.06656 0.19355 0.47639 1.00000
  Ru6 Ru 0.43344 0.52361 0.80645 1.00000
  Ru7 Ru 0.93344 0.80645 0.52361 1.00000
  Ru8 Ru 0.56656 0.47639 0.19355 1.00000
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