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PrTh3C2

Alexandria ALEX

Alex-ID: agm005692127 · 空间群: C2/m (#12)

基础信息

化学式
PrTh3C2
Alex-ID
agm005692127
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
303.43
ų
晶胞参数 a
3.6849
Å
晶胞参数 b
8.5508
Å
晶胞参数 c
10.0368
Å
α 角
89.43
°
β 角
79.42
°
γ 角
77.56
°

组成

元素组成(原子分数)
组成信息
化学式
PrTh3C2
Pr
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
0.0566
eV/atom
形成能
-0.1683
eV/atom
校正后总能量
-93.0176
eV
原始总能量
-93.0176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
13.6210
总磁矩
0.7618
μB

其他信息

原型 ID

AB2C3_993_spg12

分解产物

Th3C2 Pr

计算时间

2023-08-07 08:45:12.650195

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: agm005692127).

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 agm005692127
data_agm005692127
_cell_length_a     3.68493
_cell_length_b     8.55079
_cell_length_c     10.03678
_cell_angle_alpha  89.43169
_cell_angle_beta   79.42215
_cell_angle_gamma  77.55672
_cell_volume       303.42772
_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 0.43814 0.42524 0.69849 1.00000
  Pr2 Pr 0.56186 0.57476 0.30151 1.00000
  Th1 Th 0.05969 0.08039 0.80023 1.00000
  Th2 Th 0.94031 0.91961 0.19977 1.00000
  Th3 Th 0.68841 0.67429 0.94890 1.00000
  Th4 Th 0.31159 0.32571 0.05110 1.00000
  Th5 Th 0.80996 0.82818 0.55190 1.00000
  Th6 Th 0.19004 0.17182 0.44810 1.00000
  C1 C 0.87028 0.37370 0.88573 1.00000
  C2 C 0.12972 0.62630 0.11427 1.00000
  C3 C 0.62879 0.12068 0.62175 1.00000
  C4 C 0.37121 0.87932 0.37825 1.00000
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