Al3Sb7(Se4Br7)2

Alexandria ALEX

Alex-ID: agm008788554 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Al3Sb7(Se4Br7)2

Alex-ID

agm008788554

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

2,411.19

Å³

晶胞参数 a

9.8366

晶胞参数 b

13.2189

晶胞参数 c

18.5484

α 角

89.98

β 角

88.69

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

Al3Sb7(Se4Br7)2

6.00 · 9.4%

14.00 · 21.9%

16.00 · 25.0%

28.00 · 43.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6701

eV/atom

校正后总能量

-225.7658

原始总能量

-225.7658

电子结构

间接带隙

1.8524

直接带隙

1.8605

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B7C8D14_1_spg4

分解产物

Al3Sb7(Se4Br7)2

计算时间

2024-12-20 18:19:23.954839

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: agm008788554).

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 agm008788554
data_agm008788554
_cell_length_a     9.83659
_cell_length_b     13.21886
_cell_length_c     18.54839
_cell_angle_alpha  89.97909
_cell_angle_beta   88.69199
_cell_angle_gamma  89.98370
_cell_volume       2411.18966
_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
  Al1 Al 0.72304 0.88911 0.97245 1.00000
  Al2 Al 0.27717 0.38905 0.02755 1.00000
  Al3 Al 0.76385 0.39064 0.74582 1.00000
  Al4 Al 0.23650 0.89052 0.25428 1.00000
  Al5 Al 0.70804 0.83199 0.53083 1.00000
  Al6 Al 0.29144 0.33225 0.46893 1.00000
  Sb1 Sb 0.28025 0.86552 0.74835 1.00000
  Sb2 Sb 0.71963 0.36525 0.25162 1.00000
  Sb3 Sb 0.05293 0.07607 0.83501 1.00000
  Sb4 Sb 0.94703 0.57589 0.16516 1.00000
  Sb5 Sb 0.42372 0.13090 0.83333 1.00000
  Sb6 Sb 0.57620 0.63082 0.16672 1.00000
  Sb7 Sb 0.25015 0.12769 0.63969 1.00000
  Sb8 Sb 0.74936 0.62718 0.36043 1.00000
  Sb9 Sb 0.40514 0.60160 0.67512 1.00000
  Sb10 Sb 0.59511 0.10116 0.32490 1.00000
  Sb11 Sb 0.02736 0.64722 0.68994 1.00000
  Sb12 Sb 0.97286 0.14699 0.31006 1.00000
  Sb13 Sb 0.23455 0.61285 0.87311 1.00000
  Sb14 Sb 0.76569 0.11282 0.12687 1.00000
  Se1 Se 0.06835 0.99001 0.70308 1.00000
  Se2 Se 0.93140 0.48967 0.29706 1.00000
  Se3 Se 0.20214 0.23322 0.80084 1.00000
  Se4 Se 0.79768 0.73302 0.19932 1.00000
  Se5 Se 0.27063 0.97639 0.88394 1.00000
  Se6 Se 0.72944 0.47639 0.11610 1.00000
  Se7 Se 0.46628 0.05475 0.70332 1.00000
  Se8 Se 0.53343 0.55431 0.29666 1.00000
  Se9 Se 0.23442 0.74268 0.62230 1.00000
  Se10 Se 0.76558 0.24231 0.37765 1.00000
  Se11 Se 0.19032 0.49784 0.72025 1.00000
  Se12 Se 0.81011 0.99760 0.27968 1.00000
  Se13 Se 0.06791 0.75952 0.81154 1.00000
  Se14 Se 0.93221 0.25942 0.18844 1.00000
  Se15 Se 0.44843 0.68995 0.80263 1.00000
  Se16 Se 0.55168 0.18971 0.19740 1.00000
  Br1 Br 0.26908 0.72837 0.98280 1.00000
  Br2 Br 0.73101 0.22851 0.01722 1.00000
  Br3 Br 0.28645 0.99697 0.53866 1.00000
  Br4 Br 0.71324 0.49633 0.46143 1.00000
  Br5 Br 0.71168 0.71493 0.97903 1.00000
  Br6 Br 0.28858 0.21487 0.02101 1.00000
  Br7 Br 0.56292 0.96001 0.05396 1.00000
  Br8 Br 0.43725 0.45993 0.94600 1.00000
  Br9 Br 0.93806 0.94761 0.00303 1.00000
  Br10 Br 0.06214 0.44766 0.99700 1.00000
  Br11 Br 0.67650 0.94449 0.85541 1.00000
  Br12 Br 0.32371 0.44430 0.14460 1.00000
  Br13 Br 0.52436 0.38957 0.74355 1.00000
  Br14 Br 0.47603 0.88918 0.25637 1.00000
  Br15 Br 0.86093 0.40060 0.63276 1.00000
  Br16 Br 0.13987 0.90063 0.36743 1.00000
  Br17 Br 0.80897 0.23867 0.80540 1.00000
  Br18 Br 0.19091 0.73865 0.19478 1.00000
  Br19 Br 0.83514 0.53029 0.81324 1.00000
  Br20 Br 0.16520 0.03026 0.18685 1.00000
  Br21 Br 0.63919 0.79204 0.65009 1.00000
  Br22 Br 0.36102 0.29163 0.34990 1.00000
  Br23 Br 0.72697 0.00457 0.51626 1.00000
  Br24 Br 0.27205 0.50487 0.48285 1.00000
  Br25 Br 0.54600 0.76738 0.45198 1.00000
  Br26 Br 0.45318 0.26825 0.54826 1.00000
  Br27 Br 0.91484 0.75048 0.50855 1.00000
  Br28 Br 0.08471 0.25070 0.49118 1.00000

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