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Ca2HoPaS6

Alexandria ALEX

Alex-ID: agm004960098 · 空间群: R3 (#146)

基础信息

化学式
Ca2HoPaS6
Alex-ID
agm004960098
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
260.17
ų
晶胞参数 a
6.9824
Å
晶胞参数 b
6.9823
Å
晶胞参数 c
7.3637
Å
α 角
61.70
°
β 角
61.70
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2HoPaS6
Ca
2.00 · 20.0%
Ho
1.00 · 10.0%
Pa
1.00 · 10.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0204
eV/atom
形成能
-2.2969
eV/atom
校正后总能量
-65.8145
eV
原始总能量
-61.8337
eV

电子结构

间接带隙
2.0446
eV
直接带隙
2.0503
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Ca(PaS3)2 Ho2S3 CaS

计算时间

2022-08-02 21:13:43.431201

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: agm004960098).

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 agm004960098
data_agm004960098
_cell_length_a     6.98235
_cell_length_b     6.98233
_cell_length_c     7.36371
_cell_angle_alpha  61.69832
_cell_angle_beta   61.69684
_cell_angle_gamma  59.99812
_cell_volume       260.16994
_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
  Ca1 Ca 0.52455 0.52453 0.42637 1.00000
  Ca2 Ca 0.02070 0.02072 0.93791 1.00000
  Ho1 Ho 0.81776 0.81779 0.54665 1.00000
  Pa1 Pa 0.32154 0.32149 0.03545 1.00000
  S1 S 0.59243 0.19648 0.25954 1.00000
  S2 S 0.19648 0.95153 0.25954 1.00000
  S3 S 0.95156 0.59243 0.25955 1.00000
  S4 S 0.43826 0.69410 0.76338 1.00000
  S5 S 0.69412 0.10422 0.76339 1.00000
  S6 S 0.10420 0.43831 0.76342 1.00000
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