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H7IrC2

Alexandria ALEX

Alex-ID: agm006201274 · 空间群: P1 (#1)

基础信息

化学式
H7IrC2
Alex-ID
agm006201274
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
87.53
ų
晶胞参数 a
3.1914
Å
晶胞参数 b
6.3878
Å
晶胞参数 c
5.6184
Å
α 角
115.84
°
β 角
75.42
°
γ 角
72.05
°

组成

元素组成(原子分数)
组成信息
化学式
H7IrC2
H
7.00 · 70.0%
C
2.00 · 20.0%
Ir
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.4267
eV/atom
形成能
0.0979
eV/atom
校正后总能量
-49.0075
eV
原始总能量
-49.0075
eV

电子结构

间接带隙
0.6250
eV
直接带隙
1.5834
eV
费米能级态密度
-0.0165
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1181_spg1

分解产物

C Ir H4C

计算时间

2023-10-26 07:13:20

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: agm006201274).

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 agm006201274
data_agm006201274
_cell_length_a     3.19136
_cell_length_b     6.38779
_cell_length_c     5.61840
_cell_angle_alpha  115.84052
_cell_angle_beta   75.41639
_cell_angle_gamma  72.05394
_cell_volume       87.53129
_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
  H1 H 0.60662 0.93899 0.31372 1.00000
  H2 H 0.14437 0.84474 0.78476 1.00000
  H3 H 0.17658 0.42145 0.76368 1.00000
  H4 H 0.42052 0.31702 0.13486 1.00000
  H5 H 0.37949 0.69421 0.29041 1.00000
  H6 H 0.88411 0.27358 0.26962 1.00000
  H7 H 0.91518 0.41981 0.75499 1.00000
  C1 C 0.25794 0.96074 0.71154 1.00000
  C2 C 0.49625 0.84062 0.41497 1.00000
  Ir1 Ir 0.95135 0.34623 0.02962 1.00000
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