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LaBeZnPd6

Alexandria ALEX

Alex-ID: agm005073781 · 空间群: Imma (#74)

基础信息

化学式
LaBeZnPd6
Alex-ID
agm005073781
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
312.39
ų
晶胞参数 a
5.9765
Å
晶胞参数 b
9.1608
Å
晶胞参数 c
7.9035
Å
α 角
125.42
°
β 角
112.22
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaBeZnPd6
La
2.00 · 11.1%
Be
2.00 · 11.1%
Zn
2.00 · 11.1%
Pd
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.3059
eV/atom
形成能
-0.3399
eV/atom
校正后总能量
-88.2964
eV
原始总能量
-88.2964
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
5.8730
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_132_spg74

分解产物

Zn3Pd5 Be3Pd5 LaPd3 La2BePd6

计算时间

2022-08-06 09:15:56.011549

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: agm005073781).

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 agm005073781
data_agm005073781
_cell_length_a     5.97649
_cell_length_b     9.16080
_cell_length_c     7.90350
_cell_angle_alpha  125.41820
_cell_angle_beta   112.21551
_cell_angle_gamma  90.00000
_cell_volume       312.38724
_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
  La1 La 0.81578 0.56578 0.63156 1.00000
  La2 La 0.18422 0.43422 0.36844 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.45333 0.70333 0.90667 1.00000
  Pd2 Pd 0.94184 0.19184 0.88368 1.00000
  Pd3 Pd 0.88851 0.11784 0.25677 1.00000
  Pd4 Pd 0.36826 0.63893 0.25677 1.00000
  Pd5 Pd 0.36826 0.11784 0.25677 1.00000
  Pd6 Pd 0.88851 0.63893 0.25677 1.00000
  Pd7 Pd 0.54667 0.29667 0.09333 1.00000
  Pd8 Pd 0.05816 0.80816 0.11632 1.00000
  Pd9 Pd 0.11149 0.88216 0.74323 1.00000
  Pd10 Pd 0.63174 0.36107 0.74323 1.00000
  Pd11 Pd 0.63174 0.88216 0.74323 1.00000
  Pd12 Pd 0.11149 0.36107 0.74323 1.00000
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