Yb2MgS4

Alexandria ALEX

Alex-ID: agm005255645 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Yb2MgS4

Alex-ID

agm005255645

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

670.08

Å³

晶胞参数 a

8.6934

晶胞参数 b

9.3747

晶胞参数 c

8.7819

α 角

104.08

β 角

100.95

γ 角

97.35

组成

元素组成（原子分数）

组成信息

化学式

Yb2MgS4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1440

eV/atom

形成能

-1.8776

eV/atom

校正后总能量

-137.1985

原始总能量

-126.5831

电子结构

间接带隙

0.0000

直接带隙

0.0047

费米能级态密度

133.9183

总磁矩

1.5651

μB

其他信息

原型 ID

AB2C4_2453_spg2

分解产物

YbS2 MgS YbS

计算时间

2023-05-12 14:54:10.430033

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: agm005255645).

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 agm005255645
data_agm005255645
_cell_length_a     8.69344
_cell_length_b     9.37469
_cell_length_c     8.78193
_cell_angle_alpha  104.07896
_cell_angle_beta   100.94896
_cell_angle_gamma  97.35245
_cell_volume       670.07978
_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
  Yb1 Yb 0.88761 0.35354 0.66942 1.00000
  Yb2 Yb 0.11239 0.64646 0.33058 1.00000
  Yb3 Yb 0.69654 0.19006 0.01317 1.00000
  Yb4 Yb 0.30346 0.80994 0.98683 1.00000
  Yb5 Yb 0.61688 0.51886 0.32202 1.00000
  Yb6 Yb 0.38312 0.48114 0.67798 1.00000
  Yb7 Yb 0.65219 0.99759 0.34331 1.00000
  Yb8 Yb 0.34781 0.00241 0.65669 1.00000
  Mg1 Mg 0.81426 0.85168 0.66157 1.00000
  Mg2 Mg 0.18574 0.14832 0.33843 1.00000
  Mg3 Mg 0.77605 0.70902 0.96448 1.00000
  Mg4 Mg 0.22395 0.29098 0.03552 1.00000
  S1 S 0.88479 0.48418 0.02730 1.00000
  S2 S 0.11521 0.51582 0.97270 1.00000
  S3 S 0.00132 0.89274 0.92813 1.00000
  S4 S 0.99868 0.10726 0.07187 1.00000
  S5 S 0.77134 0.28807 0.34456 1.00000
  S6 S 0.22866 0.71193 0.65544 1.00000
  S7 S 0.84322 0.78407 0.38434 1.00000
  S8 S 0.15678 0.21593 0.61566 1.00000
  S9 S 0.68721 0.08667 0.67848 1.00000
  S10 S 0.31279 0.91333 0.32152 1.00000
  S11 S 0.69670 0.58743 0.66328 1.00000
  S12 S 0.30330 0.41257 0.33672 1.00000
  S13 S 0.63115 0.90946 0.02698 1.00000
  S14 S 0.36885 0.09054 0.97302 1.00000
  S15 S 0.47959 0.38158 0.97470 1.00000
  S16 S 0.52041 0.61842 0.02530 1.00000

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