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H7Os2C

Alexandria ALEX

Alex-ID: agm006201409 · 空间群: P1 (#1)

基础信息

化学式
H7Os2C
Alex-ID
agm006201409
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
108.84
ų
晶胞参数 a
9.6038
Å
晶胞参数 b
9.5896
Å
晶胞参数 c
11.1344
Å
α 角
156.92
°
β 角
23.11
°
γ 角
163.24
°

组成

元素组成(原子分数)
组成信息
化学式
H7Os2C
H
7.00 · 70.0%
C
1.00 · 10.0%
Os
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3114
eV/atom
形成能
0.1235
eV/atom
校正后总能量
-53.1265
eV
原始总能量
-53.1265
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
2.7454
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_995_spg1

分解产物

H2 Os H4C

计算时间

2023-11-03 11:48:26

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: agm006201409).

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 agm006201409
data_agm006201409
_cell_length_a     9.60377
_cell_length_b     9.58962
_cell_length_c     11.13440
_cell_angle_alpha  156.92248
_cell_angle_beta   23.10763
_cell_angle_gamma  163.23927
_cell_volume       108.84062
_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 0.89597 0.49767 0.16422 1.00000
  H2 H 0.59767 0.91310 0.86737 1.00000
  H3 H 0.14821 0.23914 0.77887 1.00000
  H4 H 0.18415 0.52964 0.29892 1.00000
  H5 H 0.51518 0.19725 0.68020 1.00000
  H6 H 0.56556 0.94382 0.07730 1.00000
  H7 H 0.17523 0.52377 0.65442 1.00000
  C1 C 0.80217 0.14870 0.97195 1.00000
  Os1 Os 0.57676 0.12720 0.72919 1.00000
  Os2 Os 0.77149 0.93710 0.24572 1.00000
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