La(Mg5Pd)2

Alexandria ALEX

Alex-ID: agm017666373 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

La(Mg5Pd)2

Alex-ID

agm017666373

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

562.08

Å³

晶胞参数 a

7.6098

晶胞参数 b

9.7992

晶胞参数 c

7.6046

α 角

90.00

β 角

97.61

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

La(Mg5Pd)2

2.00 · 7.7%

20.00 · 76.9%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0017

eV/atom

形成能

-0.3122

eV/atom

校正后总能量

-70.6357

原始总能量

-70.6357

电子结构

间接带隙

0.0000

直接带隙

0.0112

费米能级态密度

15.2870

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C10_112_spg4

分解产物

LaMg2Pd La2Mg17 Mg3Pd

计算时间

2025-02-27 11:26:59

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: agm017666373).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm017666373
data_agm017666373
_cell_length_a     7.60980
_cell_length_b     9.79916
_cell_length_c     7.60460
_cell_angle_alpha  90.00000
_cell_angle_beta   97.60747
_cell_angle_gamma  90.00000
_cell_volume       562.08100
_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 0.11474 0.25000 0.88515 1.00000
  La2 La 0.88526 0.75000 0.11485 1.00000
  Mg1 Mg 0.11964 0.25000 0.40967 1.00000
  Mg2 Mg 0.88036 0.75000 0.59033 1.00000
  Mg3 Mg 0.59036 0.25000 0.88032 1.00000
  Mg4 Mg 0.40964 0.75000 0.11968 1.00000
  Mg5 Mg 0.76924 0.25000 0.53241 1.00000
  Mg6 Mg 0.23076 0.75000 0.46759 1.00000
  Mg7 Mg 0.46736 0.25000 0.23082 1.00000
  Mg8 Mg 0.53264 0.75000 0.76918 1.00000
  Mg9 Mg 0.16611 0.59262 0.83392 1.00000
  Mg10 Mg 0.83389 0.09262 0.16608 1.00000
  Mg11 Mg 0.16611 0.90738 0.83392 1.00000
  Mg12 Mg 0.83389 0.40738 0.16608 1.00000
  Mg13 Mg 0.37946 0.06353 0.62055 1.00000
  Mg14 Mg 0.62054 0.56353 0.37945 1.00000
  Mg15 Mg 0.37946 0.43647 0.62055 1.00000
  Mg16 Mg 0.62054 0.93647 0.37945 1.00000
  Mg17 Mg 0.77924 0.99999 0.77921 1.00000
  Mg18 Mg 0.22076 0.49999 0.22079 1.00000
  Mg19 Mg 0.22076 0.00001 0.22079 1.00000
  Mg20 Mg 0.77924 0.50001 0.77921 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000

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