C2SeS2O7F6
Alexandria ALEXAlex-ID: agm006228232 · 空间群: P2_1/c (#14)
基础信息
化学式
C2SeS2O7F6
Alex-ID
agm006228232
元素数
5
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,140.27
ų
晶胞参数 a
5.4062
Å
晶胞参数 b
12.9830
Å
晶胞参数 c
19.8630
Å
α 角
54.87
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
C2SeS2O7F6
C
8.00 · 11.1%
Se
4.00 · 5.6%
S
8.00 · 11.1%
O
28.00 · 38.9%
F
24.00 · 33.3%
能量与稳定性
凸包上方能量
0.2323
eV/atom
形成能
-1.7114
eV/atom
校正后总能量
-416.9166
eV
原始总能量
-391.9448
eV
电子结构
间接带隙
3.5541
eV
直接带隙
3.5886
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C2D6E7_0_spg14
分解产物
SOF2 S(OF)2 SeF4 Se5SO3F CO2
计算时间
2024-04-12 03:48:52.986041
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: agm006228232).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006228232
data_agm006228232
_cell_length_a 5.40622
_cell_length_b 12.98298
_cell_length_c 19.86297
_cell_angle_alpha 54.87443
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1140.27243
_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
C1 C 0.21295 0.65553 0.11822 1.00000
C2 C 0.65361 0.34156 0.62742 1.00000
C3 C 0.15361 0.65844 0.87258 1.00000
C4 C 0.28705 0.65553 0.61822 1.00000
C5 C 0.34639 0.65844 0.37258 1.00000
C6 C 0.78705 0.34447 0.88178 1.00000
C7 C 0.84639 0.34156 0.12742 1.00000
C8 C 0.71295 0.34447 0.38178 1.00000
Se1 Se 0.13610 0.96742 0.88966 1.00000
Se2 Se 0.36390 0.96742 0.38966 1.00000
Se3 Se 0.86390 0.03258 0.11034 1.00000
Se4 Se 0.63610 0.03258 0.61034 1.00000
S1 S 0.25421 0.82918 0.30658 1.00000
S2 S 0.74579 0.17082 0.69342 1.00000
S3 S 0.25649 0.82478 0.58142 1.00000
S4 S 0.74351 0.17522 0.41858 1.00000
S5 S 0.24579 0.82918 0.80658 1.00000
S6 S 0.75421 0.17082 0.19342 1.00000
S7 S 0.75649 0.17522 0.91858 1.00000
S8 S 0.24351 0.82478 0.08142 1.00000
O1 O 0.97134 0.09944 0.23713 1.00000
O2 O 0.96296 0.16575 0.73754 1.00000
O3 O 0.03704 0.83425 0.26246 1.00000
O4 O 0.67839 0.15216 0.12547 1.00000
O5 O 0.83757 0.11229 0.50849 1.00000
O6 O 0.93812 0.17034 0.37166 1.00000
O7 O 0.99495 0.86480 0.08327 1.00000
O8 O 0.32161 0.84784 0.87453 1.00000
O9 O 0.66243 0.11229 0.00849 1.00000
O10 O 0.02866 0.90056 0.76287 1.00000
O11 O 0.46296 0.83425 0.76246 1.00000
O12 O 0.63117 0.90288 0.41771 1.00000
O13 O 0.86883 0.90288 0.91771 1.00000
O14 O 0.49495 0.13520 0.41673 1.00000
O15 O 0.36883 0.09712 0.58229 1.00000
O16 O 0.16243 0.88771 0.49151 1.00000
O17 O 0.43812 0.82966 0.12834 1.00000
O18 O 0.33757 0.88771 0.99151 1.00000
O19 O 0.52866 0.09944 0.73713 1.00000
O20 O 0.50505 0.86480 0.58327 1.00000
O21 O 0.17839 0.84784 0.37453 1.00000
O22 O 0.00505 0.13520 0.91673 1.00000
O23 O 0.56188 0.17034 0.87166 1.00000
O24 O 0.82161 0.15216 0.62547 1.00000
O25 O 0.53704 0.16575 0.23754 1.00000
O26 O 0.13117 0.09712 0.08229 1.00000
O27 O 0.47134 0.90056 0.26287 1.00000
O28 O 0.06188 0.82966 0.62834 1.00000
F1 F 0.62329 0.41130 0.30444 1.00000
F2 F 0.93588 0.38999 0.38246 1.00000
F3 F 0.87671 0.41130 0.80444 1.00000
F4 F 0.05648 0.64697 0.06884 1.00000
F5 F 0.90963 0.37603 0.17747 1.00000
F6 F 0.09037 0.62397 0.82253 1.00000
F7 F 0.15663 0.58666 0.42102 1.00000
F8 F 0.55648 0.35303 0.43116 1.00000
F9 F 0.56412 0.38999 0.88246 1.00000
F10 F 0.45826 0.35727 0.58029 1.00000
F11 F 0.65663 0.41334 0.07898 1.00000
F12 F 0.59037 0.37603 0.67747 1.00000
F13 F 0.04174 0.35727 0.08029 1.00000
F14 F 0.43588 0.61001 0.11754 1.00000
F15 F 0.54174 0.64273 0.41971 1.00000
F16 F 0.06412 0.61001 0.61754 1.00000
F17 F 0.34337 0.58666 0.92102 1.00000
F18 F 0.84337 0.41334 0.57898 1.00000
F19 F 0.44352 0.64697 0.56884 1.00000
F20 F 0.37671 0.58870 0.69556 1.00000
F21 F 0.94352 0.35303 0.93116 1.00000
F22 F 0.95826 0.64273 0.91971 1.00000
F23 F 0.12329 0.58870 0.19556 1.00000
F24 F 0.40963 0.62397 0.32253 1.00000
