Mn(H15N8)2

Alexandria ALEX

Alex-ID: agm005262387 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Mn(H15N8)2

Alex-ID

agm005262387

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

904.28

Å³

晶胞参数 a

6.8265

晶胞参数 b

12.4155

晶胞参数 c

10.7108

α 角

90.00

β 角

95.04

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mn(H15N8)2

2.00 · 2.1%

60.00 · 63.8%

32.00 · 34.0%

能量与稳定性

凸包上方能量

0.0064

eV/atom

形成能

-0.4744

eV/atom

校正后总能量

-511.7914

原始总能量

-511.7914

电子结构

间接带隙

1.7940

直接带隙

1.7940

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB16C30_1_spg14

分解产物

H3N N2 MnN

计算时间

2024-10-19 06:18:12

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: agm005262387).

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 agm005262387
data_agm005262387
_cell_length_a     6.82650
_cell_length_b     12.41553
_cell_length_c     10.71085
_cell_angle_alpha  90.00000
_cell_angle_beta   95.04409
_cell_angle_gamma  90.00000
_cell_volume       904.27869
_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 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.48036 0.85140 0.29376 1.00000
  H2 H 0.51964 0.35140 0.20624 1.00000
  H3 H 0.51964 0.14860 0.70624 1.00000
  H4 H 0.48036 0.64860 0.79376 1.00000
  H5 H 0.25574 0.89636 0.30929 1.00000
  H6 H 0.74426 0.39636 0.19071 1.00000
  H7 H 0.74426 0.10364 0.69071 1.00000
  H8 H 0.25574 0.60364 0.80929 1.00000
  H9 H 0.34986 0.80167 0.40448 1.00000
  H10 H 0.65014 0.30167 0.09552 1.00000
  H11 H 0.65014 0.19833 0.59552 1.00000
  H12 H 0.34986 0.69833 0.90448 1.00000
  H13 H 0.33557 0.82610 0.61981 1.00000
  H14 H 0.66443 0.32610 0.88019 1.00000
  H15 H 0.66443 0.17390 0.38019 1.00000
  H16 H 0.33557 0.67390 0.11981 1.00000
  H17 H 0.24953 0.93460 0.68593 1.00000
  H18 H 0.75047 0.43460 0.81407 1.00000
  H19 H 0.75047 0.06540 0.31407 1.00000
  H20 H 0.24953 0.56540 0.18593 1.00000
  H21 H 0.47735 0.89256 0.72929 1.00000
  H22 H 0.52265 0.39256 0.77071 1.00000
  H23 H 0.52265 0.10744 0.27071 1.00000
  H24 H 0.47735 0.60744 0.22929 1.00000
  H25 H 0.87205 0.89855 0.45909 1.00000
  H26 H 0.12795 0.39855 0.04091 1.00000
  H27 H 0.12795 0.10145 0.54091 1.00000
  H28 H 0.87205 0.60145 0.95909 1.00000
  H29 H 0.88547 0.94251 0.60452 1.00000
  H30 H 0.11453 0.44251 0.89548 1.00000
  H31 H 0.11453 0.05749 0.39548 1.00000
  H32 H 0.88547 0.55749 0.10452 1.00000
  H33 H 0.77667 0.82670 0.56883 1.00000
  H34 H 0.22333 0.32670 0.93117 1.00000
  H35 H 0.22333 0.17330 0.43117 1.00000
  H36 H 0.77667 0.67330 0.06883 1.00000
  H37 H 0.82583 0.92659 0.84103 1.00000
  H38 H 0.17417 0.42659 0.65897 1.00000
  H39 H 0.17417 0.07341 0.15897 1.00000
  H40 H 0.82583 0.57341 0.34103 1.00000
  H41 H 0.75431 0.80198 0.80982 1.00000
  H42 H 0.24569 0.30198 0.69018 1.00000
  H43 H 0.24569 0.19802 0.19018 1.00000
  H44 H 0.75431 0.69802 0.30982 1.00000
  H45 H 0.71889 0.85642 0.94708 1.00000
  H46 H 0.28111 0.35642 0.55292 1.00000
  H47 H 0.28111 0.14358 0.05292 1.00000
  H48 H 0.71889 0.64358 0.44708 1.00000
  H49 H 0.24333 0.88144 0.93044 1.00000
  H50 H 0.75667 0.38144 0.56956 1.00000
  H51 H 0.75667 0.11856 0.06956 1.00000
  H52 H 0.24333 0.61856 0.43044 1.00000
  H53 H 0.17897 0.86437 0.07229 1.00000
  H54 H 0.82103 0.36437 0.42771 1.00000
  H55 H 0.82103 0.13563 0.92771 1.00000
  H56 H 0.17897 0.63563 0.57229 1.00000
  H57 H 0.41286 0.86524 0.04752 1.00000
  H58 H 0.58714 0.36524 0.45248 1.00000
  H59 H 0.58714 0.13476 0.95248 1.00000
  H60 H 0.41286 0.63476 0.54752 1.00000
  N1 N 0.72405 0.83186 0.15722 1.00000
  N2 N 0.27595 0.33186 0.34278 1.00000
  N3 N 0.27595 0.16814 0.84278 1.00000
  N4 N 0.72405 0.66814 0.65722 1.00000
  N5 N 0.84716 0.89299 0.19811 1.00000
  N6 N 0.15284 0.39299 0.30189 1.00000
  N7 N 0.15284 0.10701 0.80189 1.00000
  N8 N 0.84716 0.60701 0.69811 1.00000
  N9 N 0.96964 0.95461 0.23987 1.00000
  N10 N 0.03036 0.45461 0.26013 1.00000
  N11 N 0.03036 0.04539 0.76013 1.00000
  N12 N 0.96964 0.54539 0.73987 1.00000
  N13 N 0.38393 0.87129 0.35843 1.00000
  N14 N 0.61607 0.37129 0.14157 1.00000
  N15 N 0.61607 0.12871 0.64157 1.00000
  N16 N 0.38393 0.62871 0.85843 1.00000
  N17 N 0.37307 0.90148 0.65330 1.00000
  N18 N 0.62693 0.40148 0.84670 1.00000
  N19 N 0.62693 0.09852 0.34670 1.00000
  N20 N 0.37307 0.59852 0.15330 1.00000
  N21 N 0.79552 0.90387 0.53694 1.00000
  N22 N 0.20448 0.40387 0.96306 1.00000
  N23 N 0.20448 0.09613 0.46306 1.00000
  N24 N 0.79552 0.59613 0.03694 1.00000
  N25 N 0.71669 0.87176 0.85290 1.00000
  N26 N 0.28331 0.37176 0.64710 1.00000
  N27 N 0.28331 0.12824 0.14710 1.00000
  N28 N 0.71669 0.62824 0.35290 1.00000
  N29 N 0.27701 0.83914 0.01145 1.00000
  N30 N 0.72299 0.33914 0.48855 1.00000
  N31 N 0.72299 0.16086 0.98855 1.00000
  N32 N 0.27701 0.66086 0.51145 1.00000

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