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ScH6C

Alexandria ALEX

Alex-ID: agm076135058 · 空间群: P1 (#1)

基础信息

化学式
ScH6C
Alex-ID
agm076135058
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
79.69
ų
晶胞参数 a
3.3193
Å
晶胞参数 b
3.3433
Å
晶胞参数 c
8.4212
Å
α 角
79.64
°
β 角
81.82
°
γ 角
60.29
°

组成

元素组成(原子分数)
组成信息
化学式
ScH6C
Sc
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1961
eV/atom
形成能
-0.3259
eV/atom
校正后总能量
-37.6009
eV
原始总能量
-37.6009
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1374
eV
费米能级态密度
1.4292
总磁矩
0.6294
μB

其他信息

原型 ID

ABC6_274_spg12

分解产物

H4C ScH2

计算时间

2025-06-26 16:03:03

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: agm076135058).

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 agm076135058
data_agm076135058
_cell_length_a     3.31932
_cell_length_b     3.34332
_cell_length_c     8.42117
_cell_angle_alpha  79.63753
_cell_angle_beta   81.81516
_cell_angle_gamma  60.28710
_cell_volume       79.68815
_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 0.21558 0.68677 0.45327 1.00000
  H1 H 0.86400 0.31410 0.55690 1.00000
  H2 H 0.28286 0.53306 0.97854 1.00000
  H3 H 0.56644 0.05807 0.35312 1.00000
  H4 H 0.50389 0.79666 0.08280 1.00000
  H5 H 0.51988 0.88301 0.86676 1.00000
  H6 H 0.97701 0.14005 0.98121 1.00000
  C1 C 0.32035 0.83828 0.97741 1.00000
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