导航

HEAS Data Platform · 材料科学计算数据库

Ce3PmTc

Alexandria ALEX

Alex-ID: agm005835339 · 空间群: P-1 (#2)

基础信息

化学式
Ce3PmTc
Alex-ID
agm005835339
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
246.15
ų
晶胞参数 a
3.4184
Å
晶胞参数 b
6.3019
Å
晶胞参数 c
11.9871
Å
α 角
91.86
°
β 角
88.22
°
γ 角
72.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3PmTc
Ce
6.00 · 60.0%
Pm
2.00 · 20.0%
Tc
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0941
eV/atom
形成能
0.0107
eV/atom
校正后总能量
-65.7293
eV
原始总能量
-65.7293
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0243
eV
费米能级态密度
17.5746
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4040_spg12

分解产物

Ce2Tc CePm2Tc Ce

计算时间

2023-07-06 04:36:03.412395

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: agm005835339).

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 agm005835339
data_agm005835339
_cell_length_a     3.41842
_cell_length_b     6.30188
_cell_length_c     11.98713
_cell_angle_alpha  91.86492
_cell_angle_beta   88.21617
_cell_angle_gamma  72.67076
_cell_volume       246.15425
_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
  Ce1 Ce 0.12465 0.72079 0.46336 1.00000
  Ce2 Ce 0.43387 0.28187 0.00455 1.00000
  Ce3 Ce 0.01020 0.92400 0.17872 1.00000
  Ce4 Ce 0.87535 0.27921 0.53664 1.00000
  Ce5 Ce 0.98980 0.07600 0.82128 1.00000
  Ce6 Ce 0.56613 0.71813 0.99545 1.00000
  Pm1 Pm 0.20751 0.54256 0.73766 1.00000
  Pm2 Pm 0.79249 0.45744 0.26234 1.00000
  Tc1 Tc 0.54818 0.93028 0.62658 1.00000
  Tc2 Tc 0.45182 0.06972 0.37342 1.00000
获取直接链接