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CePr2(TmAs2)3

Alexandria ALEX

Alex-ID: agm040503299 · 空间群: C2/m (#12)

基础信息

化学式
CePr2(TmAs2)3
Alex-ID
agm040503299
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
307.72
ų
晶胞参数 a
7.2306
Å
晶胞参数 b
7.2306
Å
晶胞参数 c
7.2104
Å
α 角
80.38
°
β 角
99.62
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
CePr2(TmAs2)3
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%
Tm
3.00 · 25.0%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-1.4843
eV/atom
校正后总能量
-74.6248
eV
原始总能量
-74.6248
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0274
eV
费米能级态密度
5.6248
总磁矩
0.5252
μB

其他信息

原型 ID

AB2C3D6_317_spg12

分解产物

CePr2As3 TmAs

计算时间

2025-03-09 10:38:55

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: agm040503299).

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 agm040503299
data_agm040503299
_cell_length_a     7.23059
_cell_length_b     7.23059
_cell_length_c     7.21036
_cell_angle_alpha  80.37621
_cell_angle_beta   99.62380
_cell_angle_gamma  60.01148
_cell_volume       307.71716
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33373 0.33373 0.00000 1.00000
  Pr2 Pr 0.66627 0.66627 0.00000 1.00000
  Tm1 Tm 0.16790 0.16790 0.50000 1.00000
  Tm2 Tm 0.83210 0.83210 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  As1 As 0.41552 0.91260 0.26243 1.00000
  As2 As 0.24051 0.75949 0.73811 1.00000
  As3 As 0.58448 0.08740 0.73757 1.00000
  As4 As 0.08740 0.58448 0.26243 1.00000
  As5 As 0.75949 0.24051 0.26189 1.00000
  As6 As 0.91260 0.41552 0.73757 1.00000
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