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Mn2ZnH18N6Cl7

Alexandria ALEX

Alex-ID: agm006307458 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Mn2ZnH18N6Cl7
Alex-ID
agm006307458
元素数
5
位点数
68
空间群
P2_1/m (#11)
晶系
monoclinic
体积
932.25
ų
晶胞参数 a
9.2224
Å
晶胞参数 b
9.9402
Å
晶胞参数 c
10.2703
Å
α 角
90.00
°
β 角
98.04
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mn2ZnH18N6Cl7
Mn
4.00 · 5.9%
Zn
2.00 · 2.9%
H
36.00 · 52.9%
N
12.00 · 17.6%
Cl
14.00 · 20.6%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
-0.9030
eV/atom
校正后总能量
-330.2525
eV
原始总能量
-330.2525
eV

电子结构

间接带隙
0.0586
eV
直接带隙
0.0719
eV
费米能级态密度
12.2965
总磁矩
18.0000
μB

其他信息

原型 ID

AB2C6D7E18_0_spg11

分解产物

H4NCl MnH6(NCl)2 ZnH4NCl3 MnN

计算时间

2024-12-22 11:57:23.997555

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: agm006307458).

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 agm006307458
data_agm006307458
_cell_length_a     9.22236
_cell_length_b     9.94024
_cell_length_c     10.27035
_cell_angle_alpha  90.00000
_cell_angle_beta   98.04157
_cell_angle_gamma  90.00000
_cell_volume       932.25045
_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 0.63460 0.25000 0.60793 1.00000
  Mn2 Mn 0.36540 0.75000 0.39207 1.00000
  Mn3 Mn 0.85971 0.25000 0.34578 1.00000
  Mn4 Mn 0.14029 0.75000 0.65422 1.00000
  Zn1 Zn 0.72902 0.75000 0.99612 1.00000
  Zn2 Zn 0.27098 0.25000 0.00388 1.00000
  H1 H 0.43942 0.05038 0.63754 1.00000
  H2 H 0.56058 0.55038 0.36246 1.00000
  H3 H 0.56058 0.94962 0.36246 1.00000
  H4 H 0.43942 0.44962 0.63754 1.00000
  H5 H 0.59518 0.00830 0.72923 1.00000
  H6 H 0.40482 0.50830 0.27077 1.00000
  H7 H 0.40482 0.99170 0.27077 1.00000
  H8 H 0.59518 0.49170 0.72923 1.00000
  H9 H 0.48806 0.12222 0.78340 1.00000
  H10 H 0.51194 0.62222 0.21660 1.00000
  H11 H 0.51194 0.87778 0.21660 1.00000
  H12 H 0.48806 0.37778 0.78340 1.00000
  H13 H 0.79384 0.16571 0.82713 1.00000
  H14 H 0.20616 0.66571 0.17287 1.00000
  H15 H 0.20616 0.83429 0.17287 1.00000
  H16 H 0.79384 0.33429 0.82713 1.00000
  H17 H 0.90260 0.25000 0.74172 1.00000
  H18 H 0.09740 0.75000 0.25828 1.00000
  H19 H 0.14659 0.25000 0.31304 1.00000
  H20 H 0.85341 0.75000 0.68696 1.00000
  H21 H 0.13282 0.16704 0.44875 1.00000
  H22 H 0.86718 0.66704 0.55125 1.00000
  H23 H 0.86718 0.83296 0.55125 1.00000
  H24 H 0.13282 0.33296 0.44875 1.00000
  H25 H 0.91858 0.09726 0.13927 1.00000
  H26 H 0.08142 0.59726 0.86073 1.00000
  H27 H 0.08142 0.90274 0.86073 1.00000
  H28 H 0.91858 0.40274 0.13927 1.00000
  H29 H 0.82378 0.00247 0.22616 1.00000
  H30 H 0.17622 0.50247 0.77384 1.00000
  H31 H 0.17622 0.99753 0.77384 1.00000
  H32 H 0.82378 0.49753 0.22616 1.00000
  H33 H 0.73880 0.11584 0.12601 1.00000
  H34 H 0.26120 0.61584 0.87399 1.00000
  H35 H 0.26120 0.88416 0.87399 1.00000
  H36 H 0.73880 0.38416 0.12601 1.00000
  N1 N 0.52643 0.08746 0.70034 1.00000
  N2 N 0.47357 0.58746 0.29966 1.00000
  N3 N 0.47357 0.91254 0.29966 1.00000
  N4 N 0.52643 0.41254 0.70034 1.00000
  N5 N 0.79967 0.25000 0.76980 1.00000
  N6 N 0.20033 0.75000 0.23020 1.00000
  N7 N 0.09452 0.25000 0.39516 1.00000
  N8 N 0.90548 0.75000 0.60484 1.00000
  N9 N 0.83156 0.09920 0.19211 1.00000
  N10 N 0.16844 0.59920 0.80789 1.00000
  N11 N 0.16844 0.90080 0.80789 1.00000
  N12 N 0.83156 0.40080 0.19211 1.00000
  Cl1 Cl 0.46324 0.25000 0.42870 1.00000
  Cl2 Cl 0.53676 0.75000 0.57130 1.00000
  Cl3 Cl 0.79128 0.41968 0.50019 1.00000
  Cl4 Cl 0.20872 0.91968 0.49981 1.00000
  Cl5 Cl 0.20872 0.58032 0.49981 1.00000
  Cl6 Cl 0.79128 0.08032 0.50019 1.00000
  Cl7 Cl 0.47913 0.75000 0.99469 1.00000
  Cl8 Cl 0.52087 0.25000 0.00531 1.00000
  Cl9 Cl 0.82116 0.75000 0.21763 1.00000
  Cl10 Cl 0.17884 0.25000 0.78237 1.00000
  Cl11 Cl 0.81301 0.93065 0.88921 1.00000
  Cl12 Cl 0.18699 0.43065 0.11079 1.00000
  Cl13 Cl 0.18699 0.06935 0.11079 1.00000
  Cl14 Cl 0.81301 0.56935 0.88921 1.00000
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