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Cs4HfPa3N8

Alexandria ALEX

Alex-ID: agm004737101 · 空间群: R-3m (#166)

基础信息

化学式
Cs4HfPa3N8
Alex-ID
agm004737101
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
313.13
ų
晶胞参数 a
7.1409
Å
晶胞参数 b
8.2035
Å
晶胞参数 c
7.1408
Å
α 角
115.81
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4HfPa3N8
Cs
4.00 · 25.0%
Hf
1.00 · 6.3%
Pa
3.00 · 18.8%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1648
eV/atom
形成能
-1.1470
eV/atom
校正后总能量
-123.8472
eV
原始总能量
-123.8472
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
11.1003
总磁矩
0.0017
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

CsN2 Pa7N12 Hf3N4 Cs

计算时间

2023-02-04 22:32:40.268323

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: agm004737101).

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 agm004737101
data_agm004737101
_cell_length_a     7.14091
_cell_length_b     8.20350
_cell_length_c     7.14076
_cell_angle_alpha  115.81475
_cell_angle_beta   120.00069
_cell_angle_gamma  90.00000
_cell_volume       313.13458
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  N1 N 0.21285 0.64561 0.93266 1.00000
  N2 N 0.21304 0.64576 0.42607 1.00000
  N3 N 0.28482 0.35433 0.56965 1.00000
  N4 N 0.71982 0.64561 0.93266 1.00000
  N5 N 0.28018 0.35439 0.06734 1.00000
  N6 N 0.71518 0.64567 0.43035 1.00000
  N7 N 0.78696 0.35424 0.57393 1.00000
  N8 N 0.78715 0.35439 0.06734 1.00000
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