MnH12(C2N5)2

Alexandria ALEX

Alex-ID: agm006229909 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

MnH12(C2N5)2

Alex-ID

agm006229909

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

473.78

Å³

晶胞参数 a

12.5051

晶胞参数 b

6.1371

晶胞参数 c

6.1740

α 角

89.26

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

MnH12(C2N5)2

2.00 · 3.7%

24.00 · 44.4%

8.00 · 14.8%

20.00 · 37.0%

能量与稳定性

凸包上方能量

0.3362

eV/atom

形成能

-0.0887

eV/atom

校正后总能量

-333.7209

原始总能量

-333.7209

电子结构

间接带隙

0.0000

直接带隙

0.0212

费米能级态密度

4.7613

总磁矩

1.9630

μB

其他信息

原型 ID

AB4C10D12_3_spg4

分解产物

H9C6N11 H3N C MnN

计算时间

2024-08-25 01:17:05.634997

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: agm006229909).

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 agm006229909
data_agm006229909
_cell_length_a     12.50514
_cell_length_b     6.13707
_cell_length_c     6.17397
_cell_angle_alpha  89.26320
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.78195
_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 0.24776 0.01625 0.01924 1.00000
  Mn2 Mn 0.74776 0.98375 0.98076 1.00000
  H1 H 0.58661 0.66979 0.32304 1.00000
  H2 H 0.56515 0.19965 0.39516 1.00000
  H3 H 0.06515 0.80035 0.60484 1.00000
  H4 H 0.51791 0.52891 0.87667 1.00000
  H5 H 0.93123 0.69636 0.18746 1.00000
  H6 H 0.42304 0.18303 0.44126 1.00000
  H7 H 0.32870 0.50506 0.55565 1.00000
  H8 H 0.90059 0.26121 0.35446 1.00000
  H9 H 0.59678 0.74292 0.60521 1.00000
  H10 H 0.16264 0.49552 0.49148 1.00000
  H11 H 0.47337 0.35206 0.22825 1.00000
  H12 H 0.08661 0.33021 0.67696 1.00000
  H13 H 0.82870 0.49494 0.44435 1.00000
  H14 H 0.07436 0.71998 0.21959 1.00000
  H15 H 0.09678 0.25708 0.39479 1.00000
  H16 H 0.57436 0.28002 0.78041 1.00000
  H17 H 0.01791 0.47109 0.12333 1.00000
  H18 H 0.66264 0.50448 0.50852 1.00000
  H19 H 0.89275 0.31821 0.63953 1.00000
  H20 H 0.92304 0.81697 0.55874 1.00000
  H21 H 0.97337 0.64794 0.77175 1.00000
  H22 H 0.43123 0.30364 0.81254 1.00000
  H23 H 0.39275 0.68179 0.36047 1.00000
  H24 H 0.40059 0.73879 0.64554 1.00000
  C1 C 0.00536 0.61058 0.22930 1.00000
  C2 C 0.89748 0.38922 0.47619 1.00000
  C3 C 0.59229 0.60892 0.49013 1.00000
  C4 C 0.39748 0.61078 0.52381 1.00000
  C5 C 0.50536 0.38942 0.77070 1.00000
  C6 C 0.98922 0.71209 0.60910 1.00000
  C7 C 0.48922 0.28791 0.39090 1.00000
  C8 C 0.09229 0.39108 0.50987 1.00000
  N1 N 0.77235 0.66234 0.93209 1.00000
  N2 N 0.09046 0.08779 0.99924 1.00000
  N3 N 0.99717 0.05654 0.97504 1.00000
  N4 N 0.72812 0.04259 0.65918 1.00000
  N5 N 0.74830 0.48174 0.98449 1.00000
  N6 N 0.24713 0.01187 0.52098 1.00000
  N7 N 0.22448 0.69878 0.96161 1.00000
  N8 N 0.26617 0.06864 0.70039 1.00000
  N9 N 0.90389 0.04340 0.94133 1.00000
  N10 N 0.24830 0.51826 0.01551 1.00000
  N11 N 0.49717 0.94346 0.02496 1.00000
  N12 N 0.59046 0.91221 0.00076 1.00000
  N13 N 0.49609 0.47458 0.54339 1.00000
  N14 N 0.40389 0.95660 0.05867 1.00000
  N15 N 0.27235 0.33766 0.06791 1.00000
  N16 N 0.72448 0.30122 0.03839 1.00000
  N17 N 0.22812 0.95741 0.34082 1.00000
  N18 N 0.76617 0.93136 0.29961 1.00000
  N19 N 0.74713 0.98813 0.47902 1.00000
  N20 N 0.99609 0.52542 0.45661 1.00000

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