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PrThCI

Alexandria ALEX

Alex-ID: agm005200619 · 空间群: R3m (#160)

基础信息

化学式
PrThCI
Alex-ID
agm005200619
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
102.71
ų
晶胞参数 a
3.8712
Å
晶胞参数 b
3.8756
Å
晶胞参数 c
8.2174
Å
α 角
89.98
°
β 角
103.61
°
γ 角
120.04
°

组成

元素组成(原子分数)
组成信息
化学式
PrThCI
Pr
1.00 · 25.0%
Th
1.00 · 25.0%
C
1.00 · 25.0%
I
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-0.6691
eV/atom
校正后总能量
-25.6566
eV
原始总能量
-25.6566
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1502
eV
费米能级态密度
1.2120
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_347_spg1

分解产物

Pr3CI3 Th3C2

计算时间

2022-08-07 12:48:48.742296

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: agm005200619).

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 agm005200619
data_agm005200619
_cell_length_a     3.87123
_cell_length_b     3.87564
_cell_length_c     8.21739
_cell_angle_alpha  89.97919
_cell_angle_beta   103.61357
_cell_angle_gamma  120.04142
_cell_volume       102.71292
_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
  Pr1 Pr 0.51597 0.15588 0.68731 1.00000
  Th1 Th 0.08160 0.93898 0.03575 1.00000
  C1 C 0.31275 0.55431 0.88240 1.00000
  I1 I 0.96759 0.38162 0.36420 1.00000
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