MgH12C4(S2O3)2
Alexandria ALEXAlex-ID: agm005222269 · 空间群: C2/c (#15)
基础信息
化学式
MgH12C4(S2O3)2
Alex-ID
agm005222269
元素数
5
位点数
54
空间群
C2/c (#15)
晶系
monoclinic
体积
680.40
ų
晶胞参数 a
9.1834
Å
晶胞参数 b
9.1834
Å
晶胞参数 c
13.8485
Å
α 角
79.18
°
β 角
79.18
°
γ 角
36.46
°
组成
元素组成（原子分数）
组成信息
化学式
MgH12C4(S2O3)2
Mg
2.00 · 3.7%
H
24.00 · 44.4%
C
8.00 · 14.8%
S
8.00 · 14.8%
O
12.00 · 22.2%
能量与稳定性
凸包上方能量
0.0949
eV/atom
形成能
-1.0263
eV/atom
校正后总能量
-302.6715
eV
原始总能量
-288.9363
eV
电子结构
间接带隙
1.8899
eV
直接带隙
1.9174
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB4C4D6E12_2_spg15
分解产物
Mg(HO)2 H2O H4C CS14 C
计算时间
2023-06-10 08:08:09.333748
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: agm005222269).
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 agm005222269
data_agm005222269
_cell_length_a 9.18345
_cell_length_b 9.18345
_cell_length_c 13.84851
_cell_angle_alpha 79.18188
_cell_angle_beta 79.18188
_cell_angle_gamma 36.46207
_cell_volume 680.39885
_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
Mg1 Mg 0.61277 0.38723 0.25000 1.00000
Mg2 Mg 0.38723 0.61277 0.75000 1.00000
H1 H 0.94607 0.24111 0.34593 1.00000
H2 H 0.75889 0.05393 0.15407 1.00000
H3 H 0.05393 0.75889 0.65407 1.00000
H4 H 0.24111 0.94607 0.84593 1.00000
H5 H 0.00769 0.26129 0.23215 1.00000
H6 H 0.73871 0.99231 0.26785 1.00000
H7 H 0.99231 0.73871 0.76785 1.00000
H8 H 0.26129 0.00769 0.73215 1.00000
H9 H 0.27634 0.47969 0.18922 1.00000
H10 H 0.52031 0.72366 0.31078 1.00000
H11 H 0.72366 0.52031 0.81078 1.00000
H12 H 0.47969 0.27634 0.68922 1.00000
H13 H 0.11633 0.74022 0.21785 1.00000
H14 H 0.25978 0.88367 0.28215 1.00000
H15 H 0.88367 0.25978 0.78215 1.00000
H16 H 0.74022 0.11633 0.71785 1.00000
H17 H 0.86145 0.29685 0.06880 1.00000
H18 H 0.70315 0.13855 0.43120 1.00000
H19 H 0.13855 0.70315 0.93120 1.00000
H20 H 0.29685 0.86145 0.56880 1.00000
H21 H 0.57428 0.56367 0.06106 1.00000
H22 H 0.43633 0.42572 0.43894 1.00000
H23 H 0.42572 0.43633 0.93894 1.00000
H24 H 0.56367 0.57428 0.56106 1.00000
C1 C 0.88276 0.61329 0.44233 1.00000
C2 C 0.38671 0.11724 0.05767 1.00000
C3 C 0.11724 0.38671 0.55767 1.00000
C4 C 0.61329 0.88276 0.94233 1.00000
C5 C 0.00737 0.60587 0.49972 1.00000
C6 C 0.39413 0.99263 0.00028 1.00000
C7 C 0.99263 0.39413 0.50028 1.00000
C8 C 0.60587 0.00737 0.99972 1.00000
S1 S 0.02411 0.77323 0.50020 1.00000
S2 S 0.22677 0.97589 0.99980 1.00000
S3 S 0.97589 0.22677 0.49980 1.00000
S4 S 0.77323 0.02411 0.00020 1.00000
S5 S 0.69563 0.79257 0.35084 1.00000
S6 S 0.20743 0.30437 0.14916 1.00000
S7 S 0.30437 0.20743 0.64916 1.00000
S8 S 0.79257 0.69563 0.85084 1.00000
O1 O 0.95419 0.21066 0.27809 1.00000
O2 O 0.78934 0.04581 0.22191 1.00000
O3 O 0.04581 0.78934 0.72191 1.00000
O4 O 0.21066 0.95419 0.77809 1.00000
O5 O 0.28647 0.56769 0.21129 1.00000
O6 O 0.43231 0.71353 0.28871 1.00000
O7 O 0.71353 0.43231 0.78871 1.00000
O8 O 0.56769 0.28647 0.71129 1.00000
O9 O 0.69736 0.41618 0.10468 1.00000
O10 O 0.58382 0.30264 0.39532 1.00000
O11 O 0.30264 0.58382 0.89532 1.00000
O12 O 0.41618 0.69736 0.60468 1.00000
