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AcBe5P4

Alexandria ALEX

Alex-ID: agm006082829 · 空间群: Immm (#71)

基础信息

化学式
AcBe5P4
Alex-ID
agm006082829
元素数
3
位点数
20
空间群
Immm (#71)
晶系
orthorhombic
体积
292.85
ų
晶胞参数 a
3.7564
Å
晶胞参数 b
7.2006
Å
晶胞参数 c
10.8269
Å
α 角
90.00
°
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
AcBe5P4
Ac
2.00 · 10.0%
Be
10.00 · 50.0%
P
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.2623
eV/atom
形成能
-0.2138
eV/atom
校正后总能量
-93.0339
eV
原始总能量
-93.0339
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.1901
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_465_spg71

分解产物

Be3P2 Be AcP

计算时间

2023-10-10 19:01:31

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: agm006082829).

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 agm006082829
data_agm006082829
_cell_length_a     3.75641
_cell_length_b     7.20056
_cell_length_c     10.82688
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99985
_cell_angle_gamma  90.00009
_cell_volume       292.84847
_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 0.25177 1.00000 1.00000 1.00000
  Ac2 Ac 0.74823 0.50000 0.50000 1.00000
  Be1 Be 0.74994 0.28398 0.19353 1.00000
  Be2 Be 0.74994 0.28398 0.80647 1.00000
  Be3 Be 0.74783 0.00000 0.50000 1.00000
  Be4 Be 0.74994 0.71602 0.19353 1.00000
  Be5 Be 0.74994 0.71602 0.80647 1.00000
  Be6 Be 0.25006 0.78398 0.30647 1.00000
  Be7 Be 0.25006 0.78398 0.69353 1.00000
  Be8 Be 0.25217 0.50000 0.00000 1.00000
  Be9 Be 0.25006 0.21602 0.69353 1.00000
  Be10 Be 0.25006 0.21602 0.30647 1.00000
  P1 P 0.75211 0.32492 1.00000 1.00000
  P2 P 0.75036 1.00000 0.26339 1.00000
  P3 P 0.75036 1.00000 0.73661 1.00000
  P4 P 0.75211 0.67508 1.00000 1.00000
  P5 P 0.24789 0.82492 0.50000 1.00000
  P6 P 0.24964 0.50000 0.23661 1.00000
  P7 P 0.24964 0.50000 0.76339 1.00000
  P8 P 0.24789 0.17508 0.50000 1.00000
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