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Pr3As2Cl

Alexandria ALEX

Alex-ID: agm005653379 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Pr3As2Cl
Alex-ID
agm005653379
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
335.49
ų
晶胞参数 a
4.3344
Å
晶胞参数 b
7.3847
Å
晶胞参数 c
10.9642
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.07
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3As2Cl
Pr
6.00 · 50.0%
As
4.00 · 33.3%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2606
eV/atom
形成能
-1.4095
eV/atom
校正后总能量
-66.7234
eV
原始总能量
-66.7234
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
7.7415
总磁矩
1.6874
μB

其他信息

原型 ID

AB2C3_39_spg63

分解产物

Pr6As5Cl Pr2AsCl2 Pr

计算时间

2023-08-17 07:28:22.255467

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: agm005653379).

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 agm005653379
data_agm005653379
_cell_length_a     4.33444
_cell_length_b     7.38471
_cell_length_c     10.96417
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  107.06606
_cell_volume       335.49426
_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
  Pr1 Pr 0.64865 0.29730 0.94442 1.00000
  Pr2 Pr 0.90102 0.80205 0.75000 1.00000
  Pr3 Pr 0.64865 0.29730 0.55558 1.00000
  Pr4 Pr 0.09898 0.19795 0.25000 1.00000
  Pr5 Pr 0.35135 0.70270 0.05558 1.00000
  Pr6 Pr 0.35135 0.70270 0.44442 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.74741 0.49482 0.25000 1.00000
  As4 As 0.25259 0.50518 0.75000 1.00000
  Cl1 Cl 0.47217 0.94434 0.25000 1.00000
  Cl2 Cl 0.52783 0.05566 0.75000 1.00000
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