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Ba(As2Pd)2

Alexandria ALEX

Alex-ID: agm002136166 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba(As2Pd)2
Alex-ID
agm002136166
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
171.19
ų
晶胞参数 a
6.1012
Å
晶胞参数 b
6.1012
Å
晶胞参数 c
6.1010
Å
α 角
104.95
°
β 角
104.95
°
γ 角
118.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(As2Pd)2
As
4.00 · 57.1%
Ba
1.00 · 14.3%
Pd
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1065
eV/atom
形成能
-0.5044
eV/atom
校正后总能量
-34.4377
eV
原始总能量
-34.4377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0559
eV
费米能级态密度
1.3850
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_161_spg139

分解产物

BaAs2Pd As2Pd

计算时间

2023-03-24 06:29:30.180967

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: agm002136166).

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 agm002136166
data_agm002136166
_cell_length_a     6.10119
_cell_length_b     6.10120
_cell_length_c     6.10103
_cell_angle_alpha  104.95317
_cell_angle_beta   104.95314
_cell_angle_gamma  118.94365
_cell_volume       171.19099
_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
  As1 As 0.50000 0.26288 0.76287 1.00000
  As2 As 0.73712 0.50000 0.23713 1.00000
  As3 As 0.26288 0.50000 0.76287 1.00000
  As4 As 0.50000 0.73712 0.23713 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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