MnH10C2N4O7
Alexandria ALEXAlex-ID: agm005246606 · 空间群: C2/c (#15)
基础信息
化学式
MnH10C2N4O7
Alex-ID
agm005246606
元素数
5
位点数
96
空间群
C2/c (#15)
晶系
monoclinic
体积
958.10
ų
晶胞参数 a
7.6545
Å
晶胞参数 b
7.6545
Å
晶胞参数 c
19.7189
Å
α 角
85.00
°
β 角
85.00
°
γ 角
122.52
°
组成
元素组成（原子分数）
组成信息
化学式
MnH10C2N4O7
Mn
4.00 · 4.2%
H
40.00 · 41.7%
C
8.00 · 8.3%
N
16.00 · 16.7%
O
28.00 · 29.2%
能量与稳定性
凸包上方能量
0.0777
eV/atom
形成能
-1.1313
eV/atom
校正后总能量
-614.7308
eV
原始总能量
-588.3433
eV
电子结构
间接带隙
3.2003
eV
直接带隙
3.2003
eV
费米能级态密度
0.0000
总磁矩
20.0000
μB
其他信息
原型 ID
AB2C4D7E10_0_spg15
分解产物
H6C(NO)2 MnCO3 H2O N2
计算时间
2023-05-20 01:42:10.707760
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: agm005246606).
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 agm005246606
data_agm005246606
_cell_length_a 7.65450
_cell_length_b 7.65450
_cell_length_c 19.71886
_cell_angle_alpha 84.99710
_cell_angle_beta 84.99710
_cell_angle_gamma 122.51530
_cell_volume 958.09552
_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
Mn1 Mn 0.10322 0.47802 0.89360 1.00000
Mn2 Mn 0.89678 0.52198 0.10640 1.00000
Mn3 Mn 0.52198 0.89678 0.60640 1.00000
Mn4 Mn 0.47802 0.10322 0.39360 1.00000
H1 H 0.45382 0.49392 0.71213 1.00000
H2 H 0.54618 0.50608 0.28787 1.00000
H3 H 0.50608 0.54618 0.78787 1.00000
H4 H 0.49392 0.45382 0.21213 1.00000
H5 H 0.98383 0.76574 0.87284 1.00000
H6 H 0.01617 0.23426 0.12716 1.00000
H7 H 0.23426 0.01617 0.62716 1.00000
H8 H 0.76574 0.98383 0.37284 1.00000
H9 H 0.97544 0.44391 0.76149 1.00000
H10 H 0.02456 0.55609 0.23851 1.00000
H11 H 0.55609 0.02456 0.73851 1.00000
H12 H 0.44391 0.97544 0.26149 1.00000
H13 H 0.84699 0.47458 0.65598 1.00000
H14 H 0.15301 0.52542 0.34402 1.00000
H15 H 0.52542 0.15301 0.84402 1.00000
H16 H 0.47458 0.84699 0.15598 1.00000
H17 H 0.00636 0.25550 0.78094 1.00000
H18 H 0.99364 0.74450 0.21906 1.00000
H19 H 0.74450 0.99364 0.71906 1.00000
H20 H 0.25550 0.00636 0.28094 1.00000
H21 H 0.17548 0.19553 0.44608 1.00000
H22 H 0.82452 0.80447 0.55392 1.00000
H23 H 0.80447 0.82452 0.05392 1.00000
H24 H 0.19553 0.17548 0.94608 1.00000
H25 H 0.22483 0.88999 0.83411 1.00000
H26 H 0.77517 0.11001 0.16589 1.00000
H27 H 0.11001 0.77517 0.66589 1.00000
H28 H 0.88999 0.22483 0.33411 1.00000
H29 H 0.93575 0.92611 0.78688 1.00000
H30 H 0.06425 0.07389 0.21312 1.00000
H31 H 0.07389 0.06425 0.71312 1.00000
H32 H 0.92611 0.93575 0.28688 1.00000
H33 H 0.96668 0.04667 0.92326 1.00000
H34 H 0.03332 0.95333 0.07674 1.00000
H35 H 0.95333 0.03332 0.57674 1.00000
H36 H 0.04667 0.96668 0.42326 1.00000
H37 H 0.76827 0.54048 0.71869 1.00000
H38 H 0.23173 0.45952 0.28131 1.00000
H39 H 0.45952 0.23173 0.78131 1.00000
H40 H 0.54048 0.76827 0.21869 1.00000
C1 C 0.47855 0.72170 0.97050 1.00000
C2 C 0.52145 0.27830 0.02950 1.00000
C3 C 0.27830 0.52145 0.52950 1.00000
C4 C 0.72170 0.47855 0.47050 1.00000
C5 C 0.27410 0.41745 0.59795 1.00000
C6 C 0.72590 0.58255 0.40205 1.00000
C7 C 0.58255 0.72590 0.90205 1.00000
C8 C 0.41745 0.27410 0.09795 1.00000
N1 N 0.27008 0.63442 0.98287 1.00000
N2 N 0.72992 0.36558 0.01713 1.00000
N3 N 0.36558 0.72992 0.51713 1.00000
N4 N 0.63442 0.27008 0.48287 1.00000
N5 N 0.20389 0.43428 0.47375 1.00000
N6 N 0.79611 0.56572 0.52625 1.00000
N7 N 0.56572 0.79611 0.02625 1.00000
N8 N 0.43428 0.20389 0.97375 1.00000
N9 N 0.75457 0.40650 0.57342 1.00000
N10 N 0.24543 0.59350 0.42658 1.00000
N11 N 0.59350 0.24543 0.92658 1.00000
N12 N 0.40650 0.75457 0.07342 1.00000
N13 N 0.77100 0.34264 0.95267 1.00000
N14 N 0.22900 0.65736 0.04733 1.00000
N15 N 0.65736 0.22900 0.54733 1.00000
N16 N 0.34264 0.77100 0.45267 1.00000
O1 O 0.18145 0.21977 0.60971 1.00000
O2 O 0.81855 0.78023 0.39029 1.00000
O3 O 0.78023 0.81855 0.89029 1.00000
O4 O 0.21977 0.18145 0.10971 1.00000
O5 O 0.08229 0.18737 0.92987 1.00000
O6 O 0.91771 0.81263 0.07013 1.00000
O7 O 0.81263 0.91771 0.57013 1.00000
O8 O 0.18737 0.08229 0.42987 1.00000
O9 O 0.96354 0.03646 0.75000 1.00000
O10 O 0.03646 0.96354 0.25000 1.00000
O11 O 0.89498 0.54614 0.69683 1.00000
O12 O 0.10502 0.45386 0.30317 1.00000
O13 O 0.45386 0.10502 0.80317 1.00000
O14 O 0.54614 0.89498 0.19683 1.00000
O15 O 0.45615 0.63235 0.86011 1.00000
O16 O 0.54385 0.36765 0.13989 1.00000
O17 O 0.36765 0.54385 0.63989 1.00000
O18 O 0.63235 0.45615 0.36011 1.00000
O19 O 0.09332 0.74769 0.85192 1.00000
O20 O 0.90668 0.25231 0.14808 1.00000
O21 O 0.25231 0.90668 0.64808 1.00000
O22 O 0.74769 0.09332 0.35192 1.00000
O23 O 0.01569 0.37848 0.79749 1.00000
O24 O 0.98431 0.62152 0.20251 1.00000
O25 O 0.62152 0.98431 0.70251 1.00000
O26 O 0.37848 0.01569 0.29749 1.00000
O27 O 0.52389 0.47611 0.75000 1.00000
O28 O 0.47611 0.52389 0.25000 1.00000
