La4(Al8Pd3)3

Alexandria ALEX

Alex-ID: agm008598024 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

La4(Al8Pd3)3

Alex-ID

agm008598024

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

667.51

Å³

晶胞参数 a

7.6370

晶胞参数 b

7.6366

晶胞参数 c

13.4396

α 角

84.58

β 角

100.89

γ 角

119.86

组成

元素组成（原子分数）

组成信息

化学式

La4(Al8Pd3)3

4.00 · 10.8%

24.00 · 64.9%

9.00 · 24.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7025

eV/atom

校正后总能量

-182.3310

原始总能量

-182.3310

电子结构

间接带隙

0.0000

直接带隙

0.0491

费米能级态密度

6.1394

总磁矩

0.0000

μB

其他信息

原型 ID

A4B9C24_1_spg2

分解产物

La4(Al8Pd3)3

计算时间

2024-10-02 15:06:10.930727

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: agm008598024).

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 agm008598024
data_agm008598024
_cell_length_a     7.63699
_cell_length_b     7.63660
_cell_length_c     13.43959
_cell_angle_alpha  84.57918
_cell_angle_beta   100.89019
_cell_angle_gamma  119.86001
_cell_volume       667.50937
_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 0.43761 0.83232 0.80850 1.00000
  La2 La 0.56239 0.16768 0.19150 1.00000
  La3 La 0.76852 0.50149 0.80850 1.00000
  La4 La 0.23148 0.49851 0.19150 1.00000
  Al1 Al 0.47879 0.16642 0.94681 1.00000
  Al2 Al 0.52121 0.83358 0.05319 1.00000
  Al3 Al 0.01963 0.16659 0.55903 1.00000
  Al4 Al 0.98037 0.83341 0.44097 1.00000
  Al5 Al 0.35323 0.83352 0.55791 1.00000
  Al6 Al 0.64677 0.16648 0.44209 1.00000
  Al7 Al 0.62237 0.83426 0.33766 1.00000
  Al8 Al 0.37763 0.16574 0.66234 1.00000
  Al9 Al 0.05370 0.49098 0.66253 1.00000
  Al10 Al 0.94630 0.50902 0.33747 1.00000
  Al11 Al 0.73066 0.84301 0.66166 1.00000
  Al12 Al 0.26934 0.15699 0.33834 1.00000
  Al13 Al 0.14866 0.49646 0.94670 1.00000
  Al14 Al 0.85134 0.50354 0.05330 1.00000
  Al15 Al 0.82122 0.83541 0.95758 1.00000
  Al16 Al 0.17878 0.16459 0.04242 1.00000
  Al17 Al 0.31432 0.50029 0.44218 1.00000
  Al18 Al 0.68568 0.49971 0.55782 1.00000
  Al19 Al 0.09862 0.83626 0.18438 1.00000
  Al20 Al 0.90138 0.16374 0.81562 1.00000
  Al21 Al 0.30384 0.36585 0.81422 1.00000
  Al22 Al 0.69616 0.63415 0.18578 1.00000
  Al23 Al 0.10235 0.96242 0.81595 1.00000
  Al24 Al 0.89765 0.03758 0.18405 1.00000
  Pd1 Pd 0.38404 0.50548 0.63539 1.00000
  Pd2 Pd 0.61596 0.49452 0.36461 1.00000
  Pd3 Pd 0.17077 0.82918 0.00012 1.00000
  Pd4 Pd 0.82923 0.17082 0.99988 1.00000
  Pd5 Pd 0.29401 0.83283 0.36465 1.00000
  Pd6 Pd 0.70599 0.16717 0.63535 1.00000
  Pd7 Pd 0.04572 0.82750 0.63543 1.00000
  Pd8 Pd 0.95428 0.17250 0.36457 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000

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