MnCoS4

Alexandria ALEX

Alex-ID: agm005757173 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MnCoS4

Alex-ID

agm005757173

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

161.13

Å³

晶胞参数 a

5.4482

晶胞参数 b

5.4408

晶胞参数 c

5.4358

α 角

90.00

β 角

90.24

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MnCoS4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0049

eV/atom

形成能

-0.8876

eV/atom

校正后总能量

-76.2573

原始总能量

-70.9496

电子结构

间接带隙

0.0000

直接带隙

0.0134

费米能级态密度

3.7139

总磁矩

0.0815

μB

其他信息

原型 ID

ABC4_116_spg14

分解产物

MnCoS4

计算时间

2023-07-31 10:27:56.185148

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: agm005757173).

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 agm005757173
data_agm005757173
_cell_length_a     5.44820
_cell_length_b     5.44078
_cell_length_c     5.43583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.23781
_cell_angle_gamma  90.00000
_cell_volume       161.12984
_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 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  S1 S 0.88608 0.61550 0.12298 1.00000
  S2 S 0.61392 0.11550 0.87702 1.00000
  S3 S 0.37822 0.38006 0.38766 1.00000
  S4 S 0.12178 0.88006 0.61234 1.00000
  S5 S 0.11392 0.38450 0.87702 1.00000
  S6 S 0.38608 0.88450 0.12298 1.00000
  S7 S 0.62178 0.61994 0.61234 1.00000
  S8 S 0.87822 0.11994 0.38766 1.00000

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