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PmTh3C2

Alexandria ALEX

Alex-ID: agm005692264 · 空间群: C2/m (#12)

基础信息

化学式
PmTh3C2
Alex-ID
agm005692264
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
298.99
ų
晶胞参数 a
3.6692
Å
晶胞参数 b
8.5175
Å
晶胞参数 c
9.9710
Å
α 角
89.24
°
β 角
79.40
°
γ 角
77.56
°

组成

元素组成(原子分数)
组成信息
化学式
PmTh3C2
Pm
2.00 · 16.7%
Th
6.00 · 50.0%
C
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0345
eV/atom
形成能
-0.1905
eV/atom
校正后总能量
-93.2170
eV
原始总能量
-93.2170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
14.1374
总磁矩
0.5084
μB

其他信息

原型 ID

AB2C3_993_spg12

分解产物

Th3C2 Pm

计算时间

2023-08-07 08:40:37.563520

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: agm005692264).

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 agm005692264
data_agm005692264
_cell_length_a     3.66919
_cell_length_b     8.51745
_cell_length_c     9.97098
_cell_angle_alpha  89.23743
_cell_angle_beta   79.39755
_cell_angle_gamma  77.56145
_cell_volume       298.99260
_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
  Pm1 Pm 0.43881 0.42327 0.69911 1.00000
  Pm2 Pm 0.56119 0.57673 0.30089 1.00000
  Th1 Th 0.05938 0.08036 0.80087 1.00000
  Th2 Th 0.94062 0.91964 0.19913 1.00000
  Th3 Th 0.68807 0.67499 0.94886 1.00000
  Th4 Th 0.31193 0.32501 0.05114 1.00000
  Th5 Th 0.80923 0.82746 0.55407 1.00000
  Th6 Th 0.19077 0.17254 0.44593 1.00000
  C1 C 0.87133 0.37568 0.88166 1.00000
  C2 C 0.12867 0.62432 0.11834 1.00000
  C3 C 0.62729 0.12447 0.62094 1.00000
  C4 C 0.37271 0.87553 0.37906 1.00000
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