Er3MnS20

Alexandria ALEX

Alex-ID: agm008244649 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Er3MnS20

Alex-ID

agm008244649

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

628.02

Å³

晶胞参数 a

3.9724

晶胞参数 b

8.0885

晶胞参数 c

20.7329

α 角

96.51

β 角

92.47

γ 角

107.81

组成

元素组成（原子分数）

组成信息

化学式

Er3MnS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.1113

eV/atom

形成能

-1.0893

eV/atom

校正后总能量

-131.5512

原始总能量

-118.2820

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

11.9479

总磁矩

1.9133

μB

其他信息

原型 ID

AB3C20_4_spg1

分解产物

MnS15 ErS18 Er2S3

计算时间

2025-01-10 15:06:34.961458

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: agm008244649).

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 agm008244649
data_agm008244649
_cell_length_a     3.97241
_cell_length_b     8.08851
_cell_length_c     20.73295
_cell_angle_alpha  96.51072
_cell_angle_beta   92.47396
_cell_angle_gamma  107.80807
_cell_volume       628.02205
_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
  Er1 Er 0.25703 0.45086 0.47623 1.00000
  Er2 Er 0.44516 0.72934 0.24021 1.00000
  Er3 Er 0.98502 0.56350 0.77997 1.00000
  Mn1 Mn 0.74593 0.33915 0.99382 1.00000
  S1 S 0.81711 0.10109 0.03581 1.00000
  S2 S 0.61577 0.21772 0.49225 1.00000
  S3 S 0.01786 0.87465 0.17677 1.00000
  S4 S 0.62757 0.79874 0.76607 1.00000
  S5 S 0.36160 0.05363 0.98201 1.00000
  S6 S 0.64182 0.29541 0.39939 1.00000
  S7 S 0.11022 0.96446 0.27689 1.00000
  S8 S 0.59431 0.71402 0.85797 1.00000
  S9 S 0.80460 0.47664 0.25388 1.00000
  S10 S 0.32382 0.29804 0.74564 1.00000
  S11 S 0.33492 0.49337 0.99072 1.00000
  S12 S 0.91976 0.71546 0.50920 1.00000
  S13 S 0.70390 0.48629 0.09221 1.00000
  S14 S 0.97358 0.58424 0.64619 1.00000
  S15 S 0.97867 0.39736 0.16720 1.00000
  S16 S 0.26434 0.43575 0.61032 1.00000
  S17 S 0.79414 0.33502 0.88193 1.00000
  S18 S 0.91061 0.81365 0.42213 1.00000
  S19 S 0.44138 0.67552 0.37353 1.00000
  S20 S 0.33086 0.18609 0.82966 1.00000

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