导航

HEAS Data Platform · 材料科学计算数据库

CePmPrTc

Alexandria ALEX

Alex-ID: agm005190096 · 空间群: R3m (#160)

基础信息

化学式
CePmPrTc
Alex-ID
agm005190096
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
122.50
ų
晶胞参数 a
4.3550
Å
晶胞参数 b
4.3557
Å
晶胞参数 c
7.8689
Å
α 角
90.00
°
β 角
106.04
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
CePmPrTc
Ce
1.00 · 25.0%
Pm
1.00 · 25.0%
Pr
1.00 · 25.0%
Tc
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.2347
eV/atom
形成能
0.1318
eV/atom
校正后总能量
-25.3074
eV
原始总能量
-25.3074
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
5.9821
总磁矩
0.0105
μB

其他信息

原型 ID

ABCD_112_spg8

分解产物

CePr2Tc CePm2Tc

计算时间

2022-07-10 19:14:46.649191

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: agm005190096).

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 agm005190096
data_agm005190096
_cell_length_a     4.35502
_cell_length_b     4.35569
_cell_length_c     7.86894
_cell_angle_alpha  89.99972
_cell_angle_beta   106.04137
_cell_angle_gamma  120.00558
_cell_volume       122.50404
_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 0.83674 0.28296 0.11969 1.00000
  Pm1 Pm 0.96533 0.84726 0.81253 1.00000
  Pr1 Pr 0.37991 0.05454 0.43446 1.00000
  Tc1 Tc 0.51013 0.61966 0.12985 1.00000
获取直接链接