Lu5Pt3

Alexandria ALEX

Alex-ID: agm078966252 · 空间群: P4/ncc (#130)

Alexandria Database API

基础信息

化学式

Lu5Pt3

Alex-ID

agm078966252

元素数

位点数

空间群

P4/ncc (#130)

晶系

tetragonal

体积

741.63

Å³

晶胞参数 a

10.7940

晶胞参数 b

10.7940

晶胞参数 c

6.3654

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Lu5Pt3

20.00 · 62.5%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0972

eV/atom

校正后总能量

-198.5887

原始总能量

-198.5887

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

28.9546

总磁矩

0.0001

μB

其他信息

原型 ID

A3B5_71_spg130

分解产物

Lu5Pt3

计算时间

2025-01-12 23:48:16

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: agm078966252).

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 agm078966252
data_agm078966252
_cell_length_a     10.79396
_cell_length_b     10.79396
_cell_length_c     6.36538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       741.62774
_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
  Lu1 Lu 0.29274 0.08850 0.62205 1.00000
  Lu2 Lu 0.58850 0.20726 0.62205 1.00000
  Lu3 Lu 0.70726 0.91150 0.62205 1.00000
  Lu4 Lu 0.41150 0.79274 0.62205 1.00000
  Lu5 Lu 0.20726 0.58850 0.87795 1.00000
  Lu6 Lu 0.91150 0.70726 0.87795 1.00000
  Lu7 Lu 0.79274 0.41150 0.87795 1.00000
  Lu8 Lu 0.08850 0.29274 0.87795 1.00000
  Lu9 Lu 0.20726 0.41150 0.37795 1.00000
  Lu10 Lu 0.91150 0.29274 0.37795 1.00000
  Lu11 Lu 0.79274 0.58850 0.37795 1.00000
  Lu12 Lu 0.08850 0.70726 0.37795 1.00000
  Lu13 Lu 0.29274 0.91150 0.12205 1.00000
  Lu14 Lu 0.58850 0.79274 0.12205 1.00000
  Lu15 Lu 0.70726 0.08850 0.12205 1.00000
  Lu16 Lu 0.41150 0.20726 0.12205 1.00000
  Lu17 Lu 0.00000 0.00000 0.00000 1.00000
  Lu18 Lu 0.50000 0.50000 0.00000 1.00000
  Lu19 Lu 0.50000 0.50000 0.50000 1.00000
  Lu20 Lu 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.15390 0.15390 0.25000 1.00000
  Pt2 Pt 0.65390 0.34610 0.25000 1.00000
  Pt3 Pt 0.84610 0.84610 0.25000 1.00000
  Pt4 Pt 0.34610 0.65390 0.25000 1.00000
  Pt5 Pt 0.34610 0.34610 0.75000 1.00000
  Pt6 Pt 0.84610 0.15390 0.75000 1.00000
  Pt7 Pt 0.65390 0.65390 0.75000 1.00000
  Pt8 Pt 0.15390 0.84610 0.75000 1.00000
  Pt9 Pt 0.50000 0.00000 0.38067 1.00000
  Pt10 Pt 0.00000 0.50000 0.11933 1.00000
  Pt11 Pt 0.00000 0.50000 0.61933 1.00000
  Pt12 Pt 0.50000 0.00000 0.88067 1.00000

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