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ScCu(H3Ir)2

Alexandria ALEX

Alex-ID: agm004946277 · 空间群: C2/c (#15)

基础信息

化学式
ScCu(H3Ir)2
Alex-ID
agm004946277
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
167.96
ų
晶胞参数 a
5.8453
Å
晶胞参数 b
5.8453
Å
晶胞参数 c
5.1336
Å
α 角
100.21
°
β 角
100.21
°
γ 角
96.55
°

组成

元素组成(原子分数)
组成信息
化学式
ScCu(H3Ir)2
Sc
2.00 · 10.0%
Cu
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1379
eV/atom
形成能
-0.2671
eV/atom
校正后总能量
-100.6451
eV
原始总能量
-100.6451
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3307
eV
费米能级态密度
1.5242
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1061_spg15

分解产物

ScH6Ir Ir Cu

计算时间

2022-07-23 14:57:34.269575

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: agm004946277).

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 agm004946277
data_agm004946277
_cell_length_a     5.84531
_cell_length_b     5.84531
_cell_length_c     5.13361
_cell_angle_alpha  100.21361
_cell_angle_beta   100.21361
_cell_angle_gamma  96.54792
_cell_volume       167.96122
_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
  Sc1 Sc 0.17889 0.82111 0.25000 1.00000
  Sc2 Sc 0.82111 0.17889 0.75000 1.00000
  Cu1 Cu 0.59428 0.40572 0.25000 1.00000
  Cu2 Cu 0.40572 0.59428 0.75000 1.00000
  H1 H 0.90742 0.46498 0.13004 1.00000
  H2 H 0.53502 0.09258 0.36996 1.00000
  H3 H 0.09258 0.53502 0.86996 1.00000
  H4 H 0.46498 0.90742 0.63004 1.00000
  H5 H 0.13419 0.13793 0.05197 1.00000
  H6 H 0.86207 0.86581 0.44803 1.00000
  H7 H 0.86581 0.86207 0.94803 1.00000
  H8 H 0.13793 0.13419 0.55197 1.00000
  H9 H 0.32482 0.50649 0.37306 1.00000
  H10 H 0.49351 0.67518 0.12694 1.00000
  H11 H 0.67518 0.49351 0.62694 1.00000
  H12 H 0.50649 0.32482 0.87306 1.00000
  Ir1 Ir 0.32451 0.06601 0.82088 1.00000
  Ir2 Ir 0.93399 0.67549 0.67912 1.00000
  Ir3 Ir 0.67549 0.93399 0.17912 1.00000
  Ir4 Ir 0.06601 0.32451 0.32088 1.00000
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