La8P11Pd18

Alexandria ALEX

Alex-ID: agm008290013 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

La8P11Pd18

Alex-ID

agm008290013

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

1,384.87

Å³

晶胞参数 a

19.6039

晶胞参数 b

19.6039

晶胞参数 c

4.1610

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

La8P11Pd18

16.00 · 21.6%

22.00 · 29.7%

36.00 · 48.6%

能量与稳定性

凸包上方能量

0.0136

eV/atom

形成能

-1.0135

eV/atom

校正后总能量

-459.7981

原始总能量

-459.7981

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

35.5659

总磁矩

0.0000

μB

其他信息

原型 ID

A8B11C18_0_spg187

分解产物

La7P12Pd17 La2(P2Pd7)3 LaPPd

计算时间

2025-01-16 00:46:27

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: agm008290013).

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 agm008290013
data_agm008290013
_cell_length_a     19.60387
_cell_length_b     19.60387
_cell_length_c     4.16096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1384.86684
_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 0.61694 0.80847 0.00000 1.00000
  La2 La 0.19153 0.80847 0.00000 1.00000
  La3 La 0.19153 0.38306 0.00000 1.00000
  La4 La 0.18688 0.59344 0.00000 1.00000
  La5 La 0.40656 0.59344 0.00000 1.00000
  La6 La 0.40656 0.81312 0.00000 1.00000
  La7 La 0.22423 0.11212 0.50000 1.00000
  La8 La 0.88788 0.11212 0.50000 1.00000
  La9 La 0.88788 0.77577 0.50000 1.00000
  La10 La 0.45106 0.33629 0.50000 1.00000
  La11 La 0.66371 0.11477 0.50000 1.00000
  La12 La 0.45106 0.11477 0.50000 1.00000
  La13 La 0.88523 0.54894 0.50000 1.00000
  La14 La 0.66371 0.54894 0.50000 1.00000
  La15 La 0.88523 0.33629 0.50000 1.00000
  La16 La 0.66667 0.33333 0.50000 1.00000
  P1 P 0.33333 0.66667 0.50000 1.00000
  P2 P 0.95503 0.47751 0.00000 1.00000
  P3 P 0.52249 0.47751 0.00000 1.00000
  P4 P 0.52249 0.04497 0.00000 1.00000
  P5 P 0.33534 0.45583 0.50000 1.00000
  P6 P 0.54417 0.87951 0.50000 1.00000
  P7 P 0.33534 0.87951 0.50000 1.00000
  P8 P 0.12049 0.66466 0.50000 1.00000
  P9 P 0.54417 0.66466 0.50000 1.00000
  P10 P 0.12049 0.45583 0.50000 1.00000
  P11 P 0.75230 0.87615 0.50000 1.00000
  P12 P 0.12385 0.87615 0.50000 1.00000
  P13 P 0.12385 0.24770 0.50000 1.00000
  P14 P 0.95017 0.68650 0.00000 1.00000
  P15 P 0.31350 0.26367 0.00000 1.00000
  P16 P 0.95017 0.26367 0.00000 1.00000
  P17 P 0.73633 0.04983 0.00000 1.00000
  P18 P 0.31350 0.04983 0.00000 1.00000
  P19 P 0.73633 0.68650 0.00000 1.00000
  P20 P 0.52387 0.26193 0.00000 1.00000
  P21 P 0.73807 0.26193 0.00000 1.00000
  P22 P 0.73807 0.47613 0.00000 1.00000
  Pd1 Pd 0.09362 0.04681 0.00000 1.00000
  Pd2 Pd 0.95319 0.04681 0.00000 1.00000
  Pd3 Pd 0.95319 0.90638 0.00000 1.00000
  Pd4 Pd 0.37325 0.40908 0.00000 1.00000
  Pd5 Pd 0.59092 0.96418 0.00000 1.00000
  Pd6 Pd 0.37325 0.96418 0.00000 1.00000
  Pd7 Pd 0.03582 0.62675 0.00000 1.00000
  Pd8 Pd 0.59092 0.62675 0.00000 1.00000
  Pd9 Pd 0.03582 0.40908 0.00000 1.00000
  Pd10 Pd 0.03881 0.73061 0.50000 1.00000
  Pd11 Pd 0.26939 0.30820 0.50000 1.00000
  Pd12 Pd 0.03881 0.30820 0.50000 1.00000
  Pd13 Pd 0.69180 0.96119 0.50000 1.00000
  Pd14 Pd 0.26939 0.96119 0.50000 1.00000
  Pd15 Pd 0.69180 0.73061 0.50000 1.00000
  Pd16 Pd 0.03693 0.51846 0.50000 1.00000
  Pd17 Pd 0.48154 0.51846 0.50000 1.00000
  Pd18 Pd 0.48154 0.96307 0.50000 1.00000
  Pd19 Pd 0.47646 0.73823 0.50000 1.00000
  Pd20 Pd 0.26177 0.73823 0.50000 1.00000
  Pd21 Pd 0.26177 0.52354 0.50000 1.00000
  Pd22 Pd 0.81255 0.40627 0.00000 1.00000
  Pd23 Pd 0.59373 0.40627 0.00000 1.00000
  Pd24 Pd 0.59373 0.18745 0.00000 1.00000
  Pd25 Pd 0.03578 0.82412 0.00000 1.00000
  Pd26 Pd 0.17588 0.21166 0.00000 1.00000
  Pd27 Pd 0.03578 0.21166 0.00000 1.00000
  Pd28 Pd 0.78834 0.96422 0.00000 1.00000
  Pd29 Pd 0.17588 0.96422 0.00000 1.00000
  Pd30 Pd 0.78834 0.82412 0.00000 1.00000
  Pd31 Pd 0.88513 0.94256 0.50000 1.00000
  Pd32 Pd 0.05744 0.94256 0.50000 1.00000
  Pd33 Pd 0.05744 0.11487 0.50000 1.00000
  Pd34 Pd 0.37867 0.18933 0.00000 1.00000
  Pd35 Pd 0.81067 0.18933 0.00000 1.00000
  Pd36 Pd 0.81067 0.62133 0.00000 1.00000

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