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Ce2TmPuAs5

Alexandria ALEX

Alex-ID: agm005174606 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ce2TmPuAs5
Alex-ID
agm005174606
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
260.83
ų
晶胞参数 a
4.9344
Å
晶胞参数 b
4.9344
Å
晶胞参数 c
10.7125
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2TmPuAs5
Ce
2.00 · 22.2%
Tm
1.00 · 11.1%
Pu
1.00 · 11.1%
As
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.6647
eV/atom
形成能
-0.5562
eV/atom
校正后总能量
-58.9242
eV
原始总能量
-58.9242
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
28.9964
总磁矩
5.6128
μB

其他信息

原型 ID

ABC2D5_388_spg123

分解产物

TmPu5As6 Ce3As4 PuAs2 TmAs

计算时间

2023-03-24 06:36:56.360241

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: agm005174606).

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 agm005174606
data_agm005174606
_cell_length_a     4.93440
_cell_length_b     4.93440
_cell_length_c     10.71248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.83098
_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 0.50000 0.50000 0.29850 1.00000
  Ce2 Ce 0.50000 0.50000 0.70150 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.75211 1.00000
  As4 As 0.00000 0.00000 0.24789 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
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