La6SbP4

Alexandria ALEX

Alex-ID: agm006087331 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

La6SbP4

Alex-ID

agm006087331

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

658.92

Å³

晶胞参数 a

4.3180

晶胞参数 b

7.3395

晶胞参数 c

21.7540

α 角

90.00

β 角

90.00

γ 角

107.11

组成

元素组成（原子分数）

组成信息

化学式

La6SbP4

12.00 · 54.5%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4240

eV/atom

校正后总能量

-141.9820

原始总能量

-141.9820

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

8.6632

总磁矩

1.6287

μB

其他信息

原型 ID

AB4C6_36_spg63

分解产物

La6SbP4

计算时间

2023-10-07 14:11:58

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: agm006087331).

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 agm006087331
data_agm006087331
_cell_length_a     4.31796
_cell_length_b     7.33954
_cell_length_c     21.75399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.10699
_cell_volume       658.92168
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.04177 0.08355 0.34211 1.00000
  La4 La 0.95823 0.91645 0.65789 1.00000
  La5 La 0.95823 0.91645 0.84211 1.00000
  La6 La 0.04177 0.08355 0.15789 1.00000
  La7 La 0.77334 0.54667 0.41897 1.00000
  La8 La 0.22666 0.45333 0.58103 1.00000
  La9 La 0.22666 0.45333 0.91897 1.00000
  La10 La 0.77334 0.54667 0.08103 1.00000
  La11 La 0.33348 0.66697 0.25000 1.00000
  La12 La 0.66652 0.33303 0.75000 1.00000
  Sb1 Sb 0.66206 0.32411 0.25000 1.00000
  Sb2 Sb 0.33794 0.67589 0.75000 1.00000
  P1 P 0.86216 0.72431 0.54147 1.00000
  P2 P 0.40883 0.81767 0.12562 1.00000
  P3 P 0.13784 0.27569 0.45853 1.00000
  P4 P 0.59117 0.18233 0.87438 1.00000
  P5 P 0.86216 0.72431 0.95853 1.00000
  P6 P 0.13784 0.27569 0.04147 1.00000
  P7 P 0.59117 0.18233 0.62562 1.00000
  P8 P 0.40883 0.81767 0.37438 1.00000

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