Ac2PmP3

Alexandria ALEX

Alex-ID: agm005657986 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Ac2PmP3

Alex-ID

agm005657986

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

696.73

Å³

晶胞参数 a

7.5289

晶胞参数 b

7.5289

晶胞参数 c

13.7429

α 角

100.52

β 角

100.52

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Ac2PmP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0272

eV/atom

形成能

-1.4725

eV/atom

校正后总能量

-152.1284

原始总能量

-152.1284

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

4.2228

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

PmP AcP

计算时间

2023-08-24 08:25:13.604756

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: agm005657986).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005657986
data_agm005657986
_cell_length_a     7.52886
_cell_length_b     7.52886
_cell_length_c     13.74287
_cell_angle_alpha  100.52143
_cell_angle_beta   100.52142
_cell_angle_gamma  109.47330
_cell_volume       696.73316
_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 0.99953 0.49953 0.99905 1.00000
  Ac2 Ac 0.41699 0.41699 0.83398 1.00000
  Ac3 Ac 0.83301 0.33301 0.66602 1.00000
  Ac4 Ac 0.25047 0.25047 0.50095 1.00000
  Ac5 Ac 0.74953 0.74953 0.49905 1.00000
  Ac6 Ac 0.66699 0.16699 0.33398 1.00000
  Ac7 Ac 0.58301 0.58301 0.16602 1.00000
  Ac8 Ac 0.50047 0.00047 0.00095 1.00000
  Pm1 Pm 0.91650 0.91650 0.83300 1.00000
  Pm2 Pm 0.33350 0.83350 0.66700 1.00000
  Pm3 Pm 0.16650 0.66650 0.33300 1.00000
  Pm4 Pm 0.08350 0.08350 0.16700 1.00000
  P1 P 0.16468 0.67593 0.82886 1.00000
  P2 P 0.66418 0.15293 0.82886 1.00000
  P3 P 0.08532 0.07406 0.67114 1.00000
  P4 P 0.58582 0.59707 0.67114 1.00000
  P5 P 0.01197 0.51197 0.50000 1.00000
  P6 P 0.48803 0.98803 0.50000 1.00000
  P7 P 0.40293 0.41418 0.32886 1.00000
  P8 P 0.92594 0.91468 0.32886 1.00000
  P9 P 0.84707 0.33582 0.17114 1.00000
  P10 P 0.32407 0.83532 0.17114 1.00000
  P11 P 0.23803 0.23803 1.00000 1.00000
  P12 P 0.76197 0.76197 0.00000 1.00000

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