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BeAsPd4

Alexandria ALEX

Alex-ID: agm003746044 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
BeAsPd4
Alex-ID
agm003746044
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
179.96
ų
晶胞参数 a
4.6415
Å
晶胞参数 b
5.4570
Å
晶胞参数 c
7.1656
Å
α 角
90.00
°
β 角
82.54
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BeAsPd4
Be
2.00 · 16.7%
As
2.00 · 16.7%
Pd
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1767
eV/atom
形成能
-0.2784
eV/atom
校正后总能量
-61.6350
eV
原始总能量
-61.6350
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0289
eV
费米能级态密度
6.8989
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1217_spg14

分解产物

AsPd3 Be3Pd5 Be(AsPd3)2

计算时间

2022-04-18 07:01:06.712620

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: agm003746044).

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 agm003746044
data_agm003746044
_cell_length_a     4.64151
_cell_length_b     5.45704
_cell_length_c     7.16558
_cell_angle_alpha  90.00000
_cell_angle_beta   82.53914
_cell_angle_gamma  90.00000
_cell_volume       179.95951
_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
  Be1 Be 0.50000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.97960 0.60162 0.18816 1.00000
  Pd2 Pd 0.52040 0.10162 0.81184 1.00000
  Pd3 Pd 0.45348 0.38395 0.34342 1.00000
  Pd4 Pd 0.04652 0.88395 0.65658 1.00000
  Pd5 Pd 0.02040 0.39838 0.81184 1.00000
  Pd6 Pd 0.47960 0.89838 0.18816 1.00000
  Pd7 Pd 0.54652 0.61605 0.65658 1.00000
  Pd8 Pd 0.95348 0.11605 0.34342 1.00000
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