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AcPrPBr

Alexandria ALEX

Alex-ID: agm005197350 · 空间群: R3m (#160)

基础信息

化学式
AcPrPBr
Alex-ID
agm005197350
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
121.04
ų
晶胞参数 a
4.2117
Å
晶胞参数 b
4.2128
Å
晶胞参数 c
8.2441
Å
α 角
90.00
°
β 角
104.79
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
AcPrPBr
Ac
1.00 · 25.0%
Pr
1.00 · 25.0%
P
1.00 · 25.0%
Br
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0427
eV/atom
形成能
-1.4598
eV/atom
校正后总能量
-21.8142
eV
原始总能量
-21.8142
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1205
eV
费米能级态密度
1.6238
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_113_spg8

分解产物

Ac2PBr2 Pr6P5Br Pr2PBr Ac

计算时间

2022-07-10 16:23:18.825150

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: agm005197350).

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 agm005197350
data_agm005197350
_cell_length_a     4.21172
_cell_length_b     4.21284
_cell_length_c     8.24408
_cell_angle_alpha  90.00485
_cell_angle_beta   104.78708
_cell_angle_gamma  120.00524
_cell_volume       121.04439
_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 0.49852 0.14714 0.66116 1.00000
  Pr1 Pr 0.10643 0.95118 0.07264 1.00000
  P1 P 0.31401 0.55494 0.88421 1.00000
  Br1 Br 0.95894 0.37754 0.35165 1.00000
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