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Sb2SeI2F11

Alexandria ALEX

Alex-ID: agm005285247 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Sb2SeI2F11
Alex-ID
agm005285247
元素数
4
位点数
64
空间群
P-1 (#2)
晶系
triclinic
体积
1,407.63
ų
晶胞参数 a
8.2814
Å
晶胞参数 b
9.4502
Å
晶胞参数 c
18.1868
Å
α 角
92.25
°
β 角
94.73
°
γ 角
96.50
°

组成

元素组成（原子分数）
组成信息
化学式
Sb2SeI2F11
Sb
8.00 · 12.5%
Se
4.00 · 6.3%
I
8.00 · 12.5%
F
44.00 · 68.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.1830
eV/atom
校正后总能量
-261.5578
eV
原始总能量
-261.5578
eV

电子结构

间接带隙
1.4125
eV
直接带隙
1.4125
eV
费米能级态密度
-0.0026
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D11_12_spg2

分解产物

Sb2SeI2F11

计算时间

2023-04-28 20:58:43.773336

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: agm005285247).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005285247
data_agm005285247
_cell_length_a     8.28136
_cell_length_b     9.45023
_cell_length_c     18.18676
_cell_angle_alpha  92.24875
_cell_angle_beta   94.73123
_cell_angle_gamma  96.50333
_cell_volume       1407.63499
_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
  Sb1 Sb 0.30627 0.78046 0.40901 1.00000
  Sb2 Sb 0.21784 0.36700 0.93033 1.00000
  Sb3 Sb 0.69373 0.21954 0.59099 1.00000
  Sb4 Sb 0.78216 0.63300 0.06967 1.00000
  Sb5 Sb 0.40786 0.85361 0.11330 1.00000
  Sb6 Sb 0.85277 0.55939 0.36672 1.00000
  Sb7 Sb 0.59214 0.14639 0.88670 1.00000
  Sb8 Sb 0.14723 0.44061 0.63328 1.00000
  Se1 Se 0.69723 0.82696 0.72334 1.00000
  Se2 Se 0.02809 0.97522 0.76159 1.00000
  Se3 Se 0.30277 0.17304 0.27666 1.00000
  Se4 Se 0.97191 0.02478 0.23841 1.00000
  I1 I 0.89023 0.18063 0.13934 1.00000
  I2 I 0.84588 0.08987 0.35231 1.00000
  I3 I 0.15412 0.91013 0.64769 1.00000
  I4 I 0.69844 0.63124 0.80956 1.00000
  I5 I 0.72916 0.72593 0.59779 1.00000
  I6 I 0.27084 0.27407 0.40221 1.00000
  I7 I 0.10977 0.81937 0.86066 1.00000
  I8 I 0.30156 0.36876 0.19044 1.00000
  F1 F 0.94937 0.51081 0.07725 1.00000
  F2 F 0.44777 0.10982 0.79908 1.00000
  F3 F 0.87220 0.75164 0.15343 1.00000
  F4 F 0.83900 0.72194 0.30978 1.00000
  F5 F 0.77601 0.66259 0.44707 1.00000
  F6 F 0.23874 0.94228 0.15701 1.00000
  F7 F 0.03840 0.53004 0.70744 1.00000
  F8 F 0.64410 0.46493 0.33277 1.00000
  F9 F 0.49540 0.09664 0.58919 1.00000
  F10 F 0.33508 0.67081 0.14638 1.00000
  F11 F 0.35020 0.48172 0.86959 1.00000
  F12 F 0.23018 0.88285 0.48956 1.00000
  F13 F 0.34605 0.66347 0.32712 1.00000
  F14 F 0.16100 0.27806 0.69022 1.00000
  F15 F 0.50460 0.90336 0.41081 1.00000
  F16 F 0.50329 0.96898 0.92049 1.00000
  F17 F 0.19647 0.89945 0.34279 1.00000
  F18 F 0.65395 0.33653 0.67288 1.00000
  F19 F 0.66492 0.32919 0.85362 1.00000
  F20 F 0.11324 0.23257 0.99145 1.00000
  F21 F 0.40741 0.23470 0.93462 1.00000
  F22 F 0.88676 0.76743 0.00855 1.00000
  F23 F 0.61039 0.34899 0.52449 1.00000
  F24 F 0.71882 0.19191 0.97822 1.00000
  F25 F 0.90252 0.41508 0.43202 1.00000
  F26 F 0.12780 0.24836 0.84657 1.00000
  F27 F 0.76982 0.11715 0.51044 1.00000
  F28 F 0.05063 0.48919 0.92275 1.00000
  F29 F 0.08411 0.65677 0.40729 1.00000
  F30 F 0.09748 0.58492 0.56798 1.00000
  F31 F 0.59259 0.76530 0.06538 1.00000
  F32 F 0.28118 0.80809 0.02178 1.00000
  F33 F 0.55223 0.89018 0.20092 1.00000
  F34 F 0.49671 0.03102 0.07951 1.00000
  F35 F 0.22399 0.33741 0.55293 1.00000
  F36 F 0.38961 0.65101 0.47551 1.00000
  F37 F 0.32953 0.46179 0.01708 1.00000
  F38 F 0.76126 0.05772 0.84299 1.00000
  F39 F 0.64980 0.51828 0.13041 1.00000
  F40 F 0.35590 0.53507 0.66723 1.00000
  F41 F 0.67047 0.53821 0.98292 1.00000
  F42 F 0.96160 0.46996 0.29256 1.00000
  F43 F 0.80353 0.10055 0.65721 1.00000
  F44 F 0.91589 0.34323 0.59271 1.00000
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