导航

HEAS Data Platform · 材料科学计算数据库

MnH10CNCl3O2

Alexandria ALEX

Alex-ID: agm005286196 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
MnH10CNCl3O2
Alex-ID
agm005286196
元素数
6
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
855.44
ų
晶胞参数 a
9.0563
Å
晶胞参数 b
8.0519
Å
晶胞参数 c
11.7315
Å
α 角
89.50
°
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
MnH10CNCl3O2
Mn
4.00 · 5.6%
H
40.00 · 55.6%
C
4.00 · 5.6%
N
4.00 · 5.6%
Cl
12.00 · 16.7%
O
8.00 · 11.1%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
-1.0649
eV/atom
校正后总能量
-366.3597
eV
原始总能量
-354.0179
eV

电子结构

间接带隙
3.8749
eV
直接带隙
3.8749
eV
费米能级态密度
0.0000
总磁矩
20.0000
μB

其他信息

原型 ID

ABCD2E3F10_8_spg14

分解产物

MnH2Cl2O H2O H4NCl H4C C

计算时间

2023-05-21 01:35:05.610465

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: agm005286196).

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 agm005286196
data_agm005286196
_cell_length_a     9.05628
_cell_length_b     8.05195
_cell_length_c     11.73148
_cell_angle_alpha  89.50161
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       855.43510
_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 0.49077 0.97170 0.74771 1.00000
  Mn2 Mn 0.99077 0.02830 0.75229 1.00000
  Mn3 Mn 0.00923 0.97170 0.24771 1.00000
  Mn4 Mn 0.50923 0.02830 0.25229 1.00000
  H1 H 0.48748 0.81282 0.05963 1.00000
  H2 H 0.83966 0.20997 0.36974 1.00000
  H3 H 0.09129 0.35447 0.30108 1.00000
  H4 H 0.98756 0.82477 0.95410 1.00000
  H5 H 0.48756 0.17523 0.54590 1.00000
  H6 H 0.30589 0.40603 0.42585 1.00000
  H7 H 0.32840 0.57069 0.92876 1.00000
  H8 H 0.24983 0.36390 0.22750 1.00000
  H9 H 0.67160 0.42931 0.07124 1.00000
  H10 H 0.40871 0.35447 0.80108 1.00000
  H11 H 0.33966 0.79003 0.13026 1.00000
  H12 H 0.17709 0.16151 0.09126 1.00000
  H13 H 0.82291 0.83849 0.90874 1.00000
  H14 H 0.16034 0.79003 0.63026 1.00000
  H15 H 0.63506 0.47257 0.27581 1.00000
  H16 H 0.82840 0.42931 0.57124 1.00000
  H17 H 0.90871 0.64553 0.69892 1.00000
  H18 H 0.75017 0.63610 0.77250 1.00000
  H19 H 0.32291 0.16151 0.59126 1.00000
  H20 H 0.83620 0.40533 0.15301 1.00000
  H21 H 0.25017 0.36390 0.72750 1.00000
  H22 H 0.16380 0.59467 0.84699 1.00000
  H23 H 0.69411 0.59397 0.57415 1.00000
  H24 H 0.59129 0.64553 0.19892 1.00000
  H25 H 0.80589 0.59397 0.07415 1.00000
  H26 H 0.33620 0.59467 0.34699 1.00000
  H27 H 0.17160 0.57069 0.42876 1.00000
  H28 H 0.98748 0.18718 0.44037 1.00000
  H29 H 0.36494 0.52743 0.72419 1.00000
  H30 H 0.01252 0.81282 0.55963 1.00000
  H31 H 0.74983 0.63610 0.27250 1.00000
  H32 H 0.01244 0.17523 0.04590 1.00000
  H33 H 0.51252 0.18718 0.94037 1.00000
  H34 H 0.67709 0.83849 0.40874 1.00000
  H35 H 0.66380 0.40533 0.65301 1.00000
  H36 H 0.13506 0.52743 0.22419 1.00000
  H37 H 0.66034 0.20997 0.86974 1.00000
  H38 H 0.86494 0.47257 0.77581 1.00000
  H39 H 0.51244 0.82477 0.45410 1.00000
  H40 H 0.19411 0.40603 0.92585 1.00000
  C1 C 0.24681 0.50578 0.87697 1.00000
  C2 C 0.74681 0.49422 0.62303 1.00000
  C3 C 0.25319 0.50578 0.37697 1.00000
  C4 C 0.75319 0.49422 0.12303 1.00000
  N1 N 0.67700 0.56702 0.22335 1.00000
  N2 N 0.32300 0.43298 0.77665 1.00000
  N3 N 0.17700 0.43298 0.27665 1.00000
  N4 N 0.82300 0.56702 0.72335 1.00000
  Cl1 Cl 0.89383 0.25553 0.88515 1.00000
  Cl2 Cl 0.25709 0.01058 0.34536 1.00000
  Cl3 Cl 0.74291 0.98942 0.65464 1.00000
  Cl4 Cl 0.41452 0.24060 0.10759 1.00000
  Cl5 Cl 0.75709 0.98942 0.15464 1.00000
  Cl6 Cl 0.60617 0.25553 0.38515 1.00000
  Cl7 Cl 0.10617 0.74447 0.11485 1.00000
  Cl8 Cl 0.24291 0.01058 0.84536 1.00000
  Cl9 Cl 0.91452 0.75940 0.39241 1.00000
  Cl10 Cl 0.39383 0.74447 0.61485 1.00000
  Cl11 Cl 0.58548 0.75940 0.89241 1.00000
  Cl12 Cl 0.08548 0.24060 0.60759 1.00000
  O1 O 0.94804 0.19314 0.36150 1.00000
  O2 O 0.44804 0.80686 0.13850 1.00000
  O3 O 0.05196 0.80686 0.63850 1.00000
  O4 O 0.92732 0.83705 0.88433 1.00000
  O5 O 0.57268 0.83705 0.38433 1.00000
  O6 O 0.55196 0.19314 0.86150 1.00000
  O7 O 0.42732 0.16295 0.61567 1.00000
  O8 O 0.07268 0.16295 0.11567 1.00000
获取直接链接