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Sc2PaP3

Alexandria ALEX

Alex-ID: agm040143428 · 空间群: Immm (#71)

基础信息

化学式
Sc2PaP3
Alex-ID
agm040143428
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
120.08
ų
晶胞参数 a
6.6201
Å
晶胞参数 b
6.6201
Å
晶胞参数 c
6.6201
Å
α 角
146.18
°
β 角
131.34
°
γ 角
60.57
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2PaP3
Sc
2.00 · 33.3%
Pa
1.00 · 16.7%
P
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0232
eV/atom
形成能
-1.4214
eV/atom
校正后总能量
-46.9199
eV
原始总能量
-46.9199
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0244
eV
费米能级态密度
4.1452
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

Sc5PaP6 PaP

计算时间

2025-04-13 17:11:12

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: agm040143428).

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 agm040143428
data_agm040143428
_cell_length_a     6.62008
_cell_length_b     6.62008
_cell_length_c     6.62008
_cell_angle_alpha  146.18114
_cell_angle_beta   131.34156
_cell_angle_gamma  60.57080
_cell_volume       120.08333
_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
  Sc1 Sc 0.16562 0.16562 0.00000 1.00000
  Sc2 Sc 0.83438 0.83438 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  P1 P 0.32731 0.82731 0.50000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.67269 0.17269 0.50000 1.00000
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