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AcPr2TmAs4

Alexandria ALEX

Alex-ID: agm004862425 · 空间群: P2/m (#10)

基础信息

化学式
AcPr2TmAs4
Alex-ID
agm004862425
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
227.57
ų
晶胞参数 a
4.3191
Å
晶胞参数 b
7.4761
Å
晶胞参数 c
7.4703
Å
α 角
70.63
°
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
AcPr2TmAs4
Ac
1.00 · 12.5%
Pr
2.00 · 25.0%
Tm
1.00 · 12.5%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0512
eV/atom
形成能
-1.4458
eV/atom
校正后总能量
-48.3120
eV
原始总能量
-48.3120
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
0.7101
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

AcAs PrAs TmAs

计算时间

2022-07-13 07:18:12.841995

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: agm004862425).

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 agm004862425
data_agm004862425
_cell_length_a     4.31915
_cell_length_b     7.47615
_cell_length_c     7.47029
_cell_angle_alpha  70.63100
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       227.56759
_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
  Ac1 Ac 0.50000 0.50000 1.00000 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.75299 0.73669 1.00000
  As2 As 1.00000 0.24701 0.26331 1.00000
  As3 As 0.50000 0.74413 0.26357 1.00000
  As4 As 0.50000 0.25588 0.73643 1.00000
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