Lu5(PaS4)3

Alexandria ALEX

Alex-ID: agm001825834 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Lu5(PaS4)3

Alex-ID

agm001825834

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

1,997.14

Å³

晶胞参数 a

13.7407

晶胞参数 b

13.7407

晶胞参数 c

13.7407

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Lu5(PaS4)3

48.00 · 60.0%

12.00 · 15.0%

20.00 · 25.0%

能量与稳定性

凸包上方能量

0.2921

eV/atom

形成能

-2.0276

eV/atom

校正后总能量

-564.7305

原始总能量

-532.8844

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

97.0295

总磁矩

23.4029

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Pa2S3 Lu2S3

计算时间

2022-05-12 22:55:04.685534

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: agm001825834).

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 agm001825834
data_agm001825834
_cell_length_a     13.74073
_cell_length_b     13.74073
_cell_length_c     13.74073
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1997.13692
_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
  S1 S 0.72085 0.12864 0.04602 1.00000
  S2 S 0.32516 0.54602 0.41738 1.00000
  S3 S 0.95398 0.37136 0.27915 1.00000
  S4 S 0.54602 0.22085 0.12864 1.00000
  S5 S 0.59221 0.72085 0.67484 1.00000
  S6 S 0.95398 0.58262 0.17484 1.00000
  S7 S 0.32516 0.77915 0.40779 1.00000
  S8 S 0.08262 0.90779 0.12864 1.00000
  S9 S 0.58262 0.95398 0.67484 1.00000
  S10 S 0.72085 0.59221 0.17484 1.00000
  S11 S 0.77915 0.45398 0.37136 1.00000
  S12 S 0.82516 0.91738 0.04602 1.00000
  S13 S 0.12864 0.72085 0.54602 1.00000
  S14 S 0.37136 0.41738 0.09221 1.00000
  S15 S 0.09221 0.91738 0.37136 1.00000
  S16 S 0.40779 0.12864 0.58262 1.00000
  S17 S 0.09221 0.17484 0.22085 1.00000
  S18 S 0.45398 0.67484 0.08262 1.00000
  S19 S 0.82516 0.90779 0.27915 1.00000
  S20 S 0.12864 0.40779 0.08262 1.00000
  S21 S 0.37136 0.95398 0.77915 1.00000
  S22 S 0.58262 0.62864 0.40779 1.00000
  S23 S 0.91738 0.82516 0.54602 1.00000
  S24 S 0.77915 0.32516 0.90779 1.00000
  S25 S 0.41738 0.37136 0.59221 1.00000
  S26 S 0.08262 0.17484 0.45398 1.00000
  S27 S 0.22085 0.67484 0.09221 1.00000
  S28 S 0.17484 0.09221 0.72085 1.00000
  S29 S 0.62864 0.04602 0.22085 1.00000
  S30 S 0.87136 0.59221 0.91738 1.00000
  S31 S 0.54602 0.32516 0.91738 1.00000
  S32 S 0.59221 0.87136 0.41738 1.00000
  S33 S 0.90779 0.82516 0.77915 1.00000
  S34 S 0.90779 0.08262 0.62864 1.00000
  S35 S 0.87136 0.27915 0.45398 1.00000
  S36 S 0.17484 0.08262 0.95398 1.00000
  S37 S 0.62864 0.58262 0.90779 1.00000
  S38 S 0.41738 0.04602 0.32516 1.00000
  S39 S 0.27915 0.40779 0.82516 1.00000
  S40 S 0.22085 0.54602 0.62864 1.00000
  S41 S 0.91738 0.09221 0.87136 1.00000
  S42 S 0.67484 0.22085 0.59221 1.00000
  S43 S 0.45398 0.77915 0.87136 1.00000
  S44 S 0.04602 0.41738 0.82516 1.00000
  S45 S 0.40779 0.27915 0.32516 1.00000
  S46 S 0.04602 0.62864 0.72085 1.00000
  S47 S 0.67484 0.45398 0.58262 1.00000
  S48 S 0.27915 0.87136 0.95398 1.00000
  Pa1 Pa 0.75000 0.37500 0.12500 1.00000
  Pa2 Pa 0.87500 0.75000 0.12500 1.00000
  Pa3 Pa 0.37500 0.75000 0.62500 1.00000
  Pa4 Pa 0.25000 0.12500 0.37500 1.00000
  Pa5 Pa 0.87500 0.12500 0.25000 1.00000
  Pa6 Pa 0.37500 0.62500 0.25000 1.00000
  Pa7 Pa 0.62500 0.37500 0.75000 1.00000
  Pa8 Pa 0.12500 0.87500 0.75000 1.00000
  Pa9 Pa 0.75000 0.87500 0.62500 1.00000
  Pa10 Pa 0.62500 0.25000 0.37500 1.00000
  Pa11 Pa 0.12500 0.25000 0.87500 1.00000
  Pa12 Pa 0.25000 0.62500 0.87500 1.00000
  Lu1 Lu 0.12500 0.37500 0.25000 1.00000
  Lu2 Lu 0.00000 0.50000 0.00000 1.00000
  Lu3 Lu 0.00000 0.00000 0.00000 1.00000
  Lu4 Lu 0.37500 0.25000 0.12500 1.00000
  Lu5 Lu 0.50000 0.00000 0.50000 1.00000
  Lu6 Lu 0.50000 0.50000 0.00000 1.00000
  Lu7 Lu 0.12500 0.75000 0.37500 1.00000
  Lu8 Lu 0.75000 0.12500 0.87500 1.00000
  Lu9 Lu 0.75000 0.62500 0.37500 1.00000
  Lu10 Lu 0.37500 0.12500 0.75000 1.00000
  Lu11 Lu 0.62500 0.87500 0.25000 1.00000
  Lu12 Lu 0.50000 0.50000 0.50000 1.00000
  Lu13 Lu 0.50000 0.00000 0.00000 1.00000
  Lu14 Lu 0.00000 0.00000 0.50000 1.00000
  Lu15 Lu 0.25000 0.37500 0.62500 1.00000
  Lu16 Lu 0.25000 0.87500 0.12500 1.00000
  Lu17 Lu 0.00000 0.50000 0.50000 1.00000
  Lu18 Lu 0.87500 0.25000 0.62500 1.00000
  Lu19 Lu 0.62500 0.75000 0.87500 1.00000
  Lu20 Lu 0.87500 0.62500 0.75000 1.00000

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