导航

HEAS Data Platform · 材料科学计算数据库

La(BPd)2

Alexandria ALEX

Alex-ID: agm002199724 · 空间群: Fddd (#70)

基础信息

化学式
La(BPd)2
Alex-ID
agm002199724
元素数
3
位点数
10
空间群
Fddd (#70)
晶系
orthorhombic
体积
160.30
ų
晶胞参数 a
5.9571
Å
晶胞参数 b
5.9574
Å
晶胞参数 c
5.9242
Å
α 角
106.98
°
β 角
106.98
°
γ 角
114.84
°

组成

元素组成(原子分数)
组成信息
化学式
La(BPd)2
B
4.00 · 40.0%
Pd
4.00 · 40.0%
La
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3600
eV/atom
形成能
-0.3354
eV/atom
校正后总能量
-60.6899
eV
原始总能量
-60.6899
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
4.8935
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_14_spg70

分解产物

LaB6 La3Pd5 La4BPd12

计算时间

2018-10-12 14:06:47

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: agm002199724).

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 agm002199724
data_agm002199724
_cell_length_a     5.95706
_cell_length_b     5.95743
_cell_length_c     5.92425
_cell_angle_alpha  106.97972
_cell_angle_beta   106.97567
_cell_angle_gamma  114.84446
_cell_volume       160.29558
_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
  B1 B 0.80051 0.19947 0.74998 1.00000
  B2 B 0.55067 0.44933 0.25001 1.00000
  B3 B 0.44933 0.55067 0.74999 1.00000
  B4 B 0.19949 0.80053 0.25002 1.00000
  Pd1 Pd 0.76226 0.51238 0.02486 1.00000
  Pd2 Pd 0.51238 0.76226 0.52485 1.00000
  Pd3 Pd 0.23774 0.48762 0.97514 1.00000
  Pd4 Pd 0.48762 0.23774 0.47515 1.00000
  La1 La 0.12501 0.87499 0.74999 1.00000
  La2 La 0.87499 0.12501 0.25001 1.00000
获取直接链接