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PmTm3C2

Alexandria ALEX

Alex-ID: agm005698381 · 空间群: R-3m (#166)

基础信息

化学式
PmTm3C2
Alex-ID
agm005698381
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
271.28
ų
晶胞参数 a
12.8983
Å
晶胞参数 b
12.8983
Å
晶胞参数 c
7.3828
Å
α 角
29.02
°
β 角
29.02
°
γ 角
32.24
°

组成

元素组成(原子分数)
组成信息
化学式
PmTm3C2
Pm
2.00 · 16.7%
Tm
6.00 · 50.0%
C
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0165
eV/atom
形成能
-0.2772
eV/atom
校正后总能量
-76.5523
eV
原始总能量
-76.5523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
8.4091
总磁矩
1.7758
μB

其他信息

原型 ID

AB2C3_243_spg166

分解产物

Tm2C Pm2C

计算时间

2023-08-07 09:01:52.245438

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: agm005698381).

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 agm005698381
data_agm005698381
_cell_length_a     12.89832
_cell_length_b     12.89827
_cell_length_c     7.38280
_cell_angle_alpha  29.01701
_cell_angle_beta   29.01698
_cell_angle_gamma  32.23938
_cell_volume       271.27888
_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 0.24736 0.24736 0.25158 1.00000
  Pm2 Pm 0.75264 0.75264 0.74842 1.00000
  Tm1 Tm 0.26094 0.76537 0.73526 1.00000
  Tm2 Tm 0.76537 0.26093 0.73526 1.00000
  Tm3 Tm 0.26113 0.26113 0.74343 1.00000
  Tm4 Tm 0.23463 0.73907 0.26474 1.00000
  Tm5 Tm 0.73906 0.23463 0.26474 1.00000
  Tm6 Tm 0.73887 0.73887 0.25657 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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