MnIn2Fe(NiSe2)4

Alexandria ALEX

Alex-ID: agm010294091 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

MnIn2Fe(NiSe2)4

Alex-ID

agm010294091

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

359.54

Å³

晶胞参数 a

6.8393

晶胞参数 b

6.8393

晶胞参数 c

11.3785

α 角

65.51

β 角

65.51

γ 角

49.39

组成

元素组成（原子分数）

组成信息

化学式

MnIn2Fe(NiSe2)4

1.00 · 6.3%

2.00 · 12.5%

1.00 · 6.3%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.1060

eV/atom

形成能

-0.2766

eV/atom

校正后总能量

-78.6578

原始总能量

-78.6578

电子结构

间接带隙

0.0000

直接带隙

0.0046

费米能级态密度

10.7862

总磁矩

4.2241

μB

其他信息

原型 ID

ABC2D4E8_12_spg5

分解产物

FeSe MnNi3Se4 In2Se3 FeNi3 FeNi3Se4

计算时间

2024-06-24 11:46:54.102094

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: agm010294091).

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

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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 agm010294091
data_agm010294091
_cell_length_a     6.83928
_cell_length_b     6.83928
_cell_length_c     11.37848
_cell_angle_alpha  65.50836
_cell_angle_beta   65.50836
_cell_angle_gamma  49.39128
_cell_volume       359.54412
_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 0.99935 0.00065 0.00000 1.00000
  In1 In 0.49980 0.50006 0.74919 1.00000
  In2 In 0.49994 0.50020 0.25081 1.00000
  Fe1 Fe 0.99926 0.00074 0.50000 1.00000
  Ni1 Ni 0.25174 0.24862 0.62293 1.00000
  Ni2 Ni 0.24602 0.24886 0.12805 1.00000
  Ni3 Ni 0.75138 0.74826 0.37707 1.00000
  Ni4 Ni 0.75114 0.75398 0.87195 1.00000
  Se1 Se 0.91014 0.37551 0.81071 1.00000
  Se2 Se 0.90949 0.36764 0.31864 1.00000
  Se3 Se 0.36570 0.91101 0.54403 1.00000
  Se4 Se 0.37739 0.90720 0.04501 1.00000
  Se5 Se 0.08899 0.63430 0.45597 1.00000
  Se6 Se 0.09280 0.62261 0.95499 1.00000
  Se7 Se 0.62449 0.08986 0.18929 1.00000
  Se8 Se 0.63236 0.09051 0.68136 1.00000

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