Ac2La4Se9

Alexandria ALEX

Alex-ID: agm005642180 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Ac2La4Se9

Alex-ID

agm005642180

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

1,050.66

Å³

晶胞参数 a

7.7295

晶胞参数 b

7.7335

晶胞参数 c

20.2723

α 角

90.03

β 角

90.07

γ 角

60.11

组成

元素组成（原子分数）

组成信息

化学式

Ac2La4Se9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0309

eV/atom

形成能

-2.0162

eV/atom

校正后总能量

-179.1710

原始总能量

-179.1710

电子结构

间接带隙

2.3109

直接带隙

2.3414

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

AcLaSe3 La2Se3

计算时间

2023-06-17 03:17:02.965159

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: agm005642180).

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 agm005642180
data_agm005642180
_cell_length_a     7.72951
_cell_length_b     7.73353
_cell_length_c     20.27230
_cell_angle_alpha  90.02814
_cell_angle_beta   90.07278
_cell_angle_gamma  60.11405
_cell_volume       1050.65821
_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
  Ac1 Ac 0.99880 0.00212 0.35524 1.00000
  Ac2 Ac 0.99968 0.99813 0.14435 1.00000
  Ac3 Ac 0.00120 0.99788 0.64476 1.00000
  Ac4 Ac 0.00032 0.00187 0.85565 1.00000
  La1 La 0.33267 0.33365 0.98182 1.00000
  La2 La 0.33430 0.33307 0.48247 1.00000
  La3 La 0.66733 0.66635 0.01818 1.00000
  La4 La 0.33216 0.33371 0.18733 1.00000
  La5 La 0.66570 0.66693 0.51753 1.00000
  La6 La 0.66551 0.66703 0.31305 1.00000
  La7 La 0.33449 0.33297 0.68695 1.00000
  La8 La 0.66784 0.66629 0.81267 1.00000
  Se1 Se 0.00086 0.29983 0.74964 1.00000
  Se2 Se 0.29952 0.69987 0.75050 1.00000
  Se3 Se 0.70047 0.00069 0.75024 1.00000
  Se4 Se 0.99914 0.70017 0.25036 1.00000
  Se5 Se 0.70048 0.30013 0.24950 1.00000
  Se6 Se 0.29953 0.99931 0.24976 1.00000
  Se7 Se 0.65252 0.96545 0.41610 1.00000
  Se8 Se 0.96382 0.38323 0.41678 1.00000
  Se9 Se 0.38084 0.65389 0.41583 1.00000
  Se10 Se 0.61591 0.03740 0.08358 1.00000
  Se11 Se 0.34683 0.61654 0.08378 1.00000
  Se12 Se 0.03681 0.34407 0.08338 1.00000
  Se13 Se 0.34748 0.03455 0.58390 1.00000
  Se14 Se 0.03618 0.61677 0.58322 1.00000
  Se15 Se 0.61916 0.34611 0.58417 1.00000
  Se16 Se 0.38409 0.96260 0.91642 1.00000
  Se17 Se 0.65317 0.38346 0.91622 1.00000
  Se18 Se 0.96319 0.65593 0.91662 1.00000

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