Er3FeS20

Alexandria ALEX

Alex-ID: agm008244667 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Er3FeS20

Alex-ID

agm008244667

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

624.90

Å³

晶胞参数 a

4.0065

晶胞参数 b

6.8637

晶胞参数 c

23.2308

α 角

85.27

β 角

91.31

γ 角

101.02

组成

元素组成（原子分数）

组成信息

化学式

Er3FeS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.1488

eV/atom

形成能

-1.0441

eV/atom

校正后总能量

-129.7595

原始总能量

-116.4903

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

8.7284

总磁矩

2.6999

μB

其他信息

原型 ID

AB3C20_1_spg38

分解产物

ErS18 Er2S3 FeS2

计算时间

2025-02-04 13:53:22.778700

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: agm008244667).

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 agm008244667
data_agm008244667
_cell_length_a     4.00651
_cell_length_b     6.86366
_cell_length_c     23.23078
_cell_angle_alpha  85.27442
_cell_angle_beta   91.30980
_cell_angle_gamma  101.02290
_cell_volume       624.89659
_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 0.47549 0.65144 0.51056 1.00000
  Er2 Er 0.30844 0.40672 0.74963 1.00000
  Er3 Er 0.02325 0.46744 0.25035 1.00000
  Fe1 Fe 0.24192 0.60498 0.01129 1.00000
  S1 S 0.02373 0.81447 0.95286 1.00000
  S2 S 0.04545 0.89162 0.46938 1.00000
  S3 S 0.80016 0.16272 0.81293 1.00000
  S4 S 0.45815 0.22824 0.29551 1.00000
  S5 S 0.80197 0.78012 0.03194 1.00000
  S6 S 0.04984 0.85760 0.55949 1.00000
  S7 S 0.71391 0.14405 0.72644 1.00000
  S8 S 0.54376 0.16076 0.21324 1.00000
  S9 S 0.89718 0.67698 0.72090 1.00000
  S10 S 0.60624 0.75103 0.23343 1.00000
  S11 S 0.65154 0.22509 0.99049 1.00000
  S12 S 0.87552 0.35181 0.51189 1.00000
  S13 S 0.42596 0.43710 0.94714 1.00000
  S14 S 0.42007 0.51187 0.39735 1.00000
  S15 S 0.84792 0.61794 0.80847 1.00000
  S16 S 0.06651 0.64213 0.35539 1.00000
  S17 S 0.93778 0.32908 0.05864 1.00000
  S18 S 0.91579 0.27077 0.59810 1.00000
  S19 S 0.32980 0.45123 0.62710 1.00000
  S20 S 0.53961 0.56478 0.16748 1.00000

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