MnTe2H20(CN)4

Alexandria ALEX

Alex-ID: agm005282961 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

MnTe2H20(CN)4

Alex-ID

agm005282961

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

681.99

Å³

晶胞参数 a

6.4509

晶胞参数 b

9.6078

晶胞参数 c

12.1725

α 角

105.36

β 角

90.00

γ 角

109.62

组成

元素组成（原子分数）

组成信息

化学式

MnTe2H20(CN)4

2.00 · 3.2%

4.00 · 6.5%

40.00 · 64.5%

8.00 · 12.9%

能量与稳定性

凸包上方能量

0.0798

eV/atom

形成能

-0.3419

eV/atom

校正后总能量

-319.1057

原始总能量

-319.1057

电子结构

间接带隙

0.9140

直接带隙

0.9772

费米能级态密度

-0.0647

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C4D4E20_7_spg15

分解产物

MnTe2 H4C H3N C

计算时间

2024-10-04 20:58:08

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: agm005282961).

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 agm005282961
data_agm005282961
_cell_length_a     6.45090
_cell_length_b     9.60775
_cell_length_c     12.17254
_cell_angle_alpha  105.35644
_cell_angle_beta   90.00000
_cell_angle_gamma  109.61592
_cell_volume       681.99093
_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 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.16422 0.87028 0.79078 1.00000
  Te2 Te 0.29395 0.12972 0.70922 1.00000
  Te3 Te 0.83578 0.12972 0.20922 1.00000
  Te4 Te 0.70605 0.87028 0.29078 1.00000
  H1 H 0.65770 0.11942 0.82428 1.00000
  H2 H 0.53828 0.88058 0.67572 1.00000
  H3 H 0.34230 0.88058 0.17572 1.00000
  H4 H 0.46172 0.11942 0.32428 1.00000
  H5 H 0.85328 0.06252 0.86414 1.00000
  H6 H 0.79076 0.93748 0.63586 1.00000
  H7 H 0.14672 0.93748 0.13586 1.00000
  H8 H 0.20924 0.06252 0.36414 1.00000
  H9 H 0.96373 0.30997 0.03008 1.00000
  H10 H 0.65376 0.69003 0.46992 1.00000
  H11 H 0.03627 0.69003 0.96992 1.00000
  H12 H 0.34624 0.30997 0.53008 1.00000
  H13 H 0.79913 0.36310 0.94261 1.00000
  H14 H 0.43603 0.63690 0.55739 1.00000
  H15 H 0.20087 0.63690 0.05739 1.00000
  H16 H 0.56397 0.36310 0.44261 1.00000
  H17 H 0.03792 0.32310 0.89045 1.00000
  H18 H 0.71482 0.67690 0.60955 1.00000
  H19 H 0.96208 0.67690 0.10955 1.00000
  H20 H 0.28518 0.32310 0.39045 1.00000
  H21 H 0.79295 0.84768 0.93431 1.00000
  H22 H 0.94527 0.15232 0.56569 1.00000
  H23 H 0.20705 0.15232 0.06569 1.00000
  H24 H 0.05473 0.84768 0.43431 1.00000
  H25 H 0.66057 0.78748 0.03743 1.00000
  H26 H 0.87309 0.21252 0.46257 1.00000
  H27 H 0.33943 0.21252 0.96257 1.00000
  H28 H 0.12691 0.78748 0.53743 1.00000
  H29 H 0.50119 0.66328 0.79015 1.00000
  H30 H 0.83791 0.33672 0.70985 1.00000
  H31 H 0.49881 0.33672 0.20985 1.00000
  H32 H 0.16209 0.66328 0.29015 1.00000
  H33 H 0.62726 0.57194 0.86592 1.00000
  H34 H 0.05532 0.42806 0.63408 1.00000
  H35 H 0.37274 0.42806 0.13408 1.00000
  H36 H 0.94468 0.57194 0.36592 1.00000
  H37 H 0.36719 0.58978 0.90009 1.00000
  H38 H 0.77742 0.41022 0.59991 1.00000
  H39 H 0.63281 0.41022 0.09991 1.00000
  H40 H 0.22258 0.58978 0.40009 1.00000
  C1 C 0.89816 0.28966 0.94162 1.00000
  C2 C 0.60851 0.71034 0.55838 1.00000
  C3 C 0.10184 0.71034 0.05838 1.00000
  C4 C 0.39149 0.28966 0.44162 1.00000
  C5 C 0.52900 0.64789 0.87434 1.00000
  C6 C 0.88111 0.35211 0.62566 1.00000
  C7 C 0.47100 0.35211 0.12566 1.00000
  C8 C 0.11889 0.64789 0.37434 1.00000
  N1 N 0.75536 0.12694 0.89436 1.00000
  N2 N 0.62843 0.87306 0.60564 1.00000
  N3 N 0.24464 0.87306 0.10564 1.00000
  N4 N 0.37157 0.12694 0.39436 1.00000
  N5 N 0.63670 0.80021 0.95750 1.00000
  N6 N 0.83649 0.19979 0.54250 1.00000
  N7 N 0.36330 0.19979 0.04250 1.00000
  N8 N 0.16351 0.80021 0.45750 1.00000

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