Nd2Mn2Se2S3

Alexandria ALEX

Alex-ID: agm004487203 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Nd2Mn2Se2S3

Alex-ID

agm004487203

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

206.90

Å³

晶胞参数 a

4.6774

晶胞参数 b

4.6774

晶胞参数 c

10.0185

α 角

103.50

β 角

103.50

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd2Mn2Se2S3

2.00 · 22.2%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.2165

eV/atom

形成能

-1.3377

eV/atom

校正后总能量

-59.2865

原始总能量

-57.2961

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.9101

总磁矩

9.5269

μB

其他信息

原型 ID

A2B2C2D3_1_spg139

分解产物

Nd2SeS2 MnS Nd2Se3

计算时间

2022-06-17 04:57:49.655354

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: agm004487203).

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 agm004487203
data_agm004487203
_cell_length_a     4.67743
_cell_length_b     4.67743
_cell_length_c     10.01851
_cell_angle_alpha  103.49966
_cell_angle_beta   103.49966
_cell_angle_gamma  90.00000
_cell_volume       206.89973
_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
  Nd1 Nd 0.17124 0.17124 0.34247 1.00000
  Nd2 Nd 0.82876 0.82876 0.65753 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.59241 0.59241 0.18482 1.00000
  Se2 Se 0.40759 0.40759 0.81518 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  S3 S 0.75000 0.25000 0.50000 1.00000

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