Gd3Sc2(GaS4)3

Alexandria ALEX

Alex-ID: agm090250084 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Gd3Sc2(GaS4)3

Alex-ID

agm090250084

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

1,783.88

Å³

晶胞参数 a

13.2331

晶胞参数 b

13.2331

晶胞参数 c

13.2331

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Gd3Sc2(GaS4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.0034

eV/atom

形成能

-1.9067

eV/atom

校正后总能量

-606.6292

原始总能量

-574.7831

电子结构

间接带隙

0.8929

直接带隙

0.9607

费米能级态密度

-0.0935

总磁矩

83.7955

μB

其他信息

原型 ID

A2B3C3D12_2_spg230

分解产物

Gd3ScS6 Sc2S3 Ga2S3

计算时间

2025-03-24 11:32:17

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: agm090250084).

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 agm090250084
data_agm090250084
_cell_length_a     13.23313
_cell_length_b     13.23313
_cell_length_c     13.23313
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1783.88286
_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
  Gd1 Gd 0.37500 0.12500 0.25000 1.00000
  Gd2 Gd 0.62500 0.87500 0.75000 1.00000
  Gd3 Gd 0.12500 0.37500 0.75000 1.00000
  Gd4 Gd 0.87500 0.62500 0.25000 1.00000
  Gd5 Gd 0.25000 0.37500 0.12500 1.00000
  Gd6 Gd 0.75000 0.62500 0.87500 1.00000
  Gd7 Gd 0.75000 0.12500 0.37500 1.00000
  Gd8 Gd 0.25000 0.87500 0.62500 1.00000
  Gd9 Gd 0.12500 0.25000 0.37500 1.00000
  Gd10 Gd 0.87500 0.75000 0.62500 1.00000
  Gd11 Gd 0.37500 0.75000 0.12500 1.00000
  Gd12 Gd 0.62500 0.25000 0.87500 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.00000 0.50000 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Sc6 Sc 0.50000 0.50000 0.50000 1.00000
  Sc7 Sc 0.00000 0.50000 0.50000 1.00000
  Sc8 Sc 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.62500 0.37500 0.25000 1.00000
  Ga2 Ga 0.37500 0.62500 0.75000 1.00000
  Ga3 Ga 0.87500 0.12500 0.75000 1.00000
  Ga4 Ga 0.12500 0.87500 0.25000 1.00000
  Ga5 Ga 0.25000 0.62500 0.37500 1.00000
  Ga6 Ga 0.75000 0.37500 0.62500 1.00000
  Ga7 Ga 0.75000 0.87500 0.12500 1.00000
  Ga8 Ga 0.25000 0.12500 0.87500 1.00000
  Ga9 Ga 0.37500 0.25000 0.62500 1.00000
  Ga10 Ga 0.62500 0.75000 0.37500 1.00000
  Ga11 Ga 0.12500 0.75000 0.87500 1.00000
  Ga12 Ga 0.87500 0.25000 0.12500 1.00000
  S1 S 0.71510 0.68203 0.09024 1.00000
  S2 S 0.28490 0.31797 0.90976 1.00000
  S3 S 0.68203 0.09178 0.96693 1.00000
  S4 S 0.31797 0.90822 0.03307 1.00000
  S5 S 0.09178 0.62485 0.40976 1.00000
  S6 S 0.90822 0.37515 0.59024 1.00000
  S7 S 0.62485 0.71510 0.53307 1.00000
  S8 S 0.37515 0.28490 0.46693 1.00000
  S9 S 0.78490 0.87515 0.96693 1.00000
  S10 S 0.21510 0.12485 0.03307 1.00000
  S11 S 0.81797 0.78490 0.40976 1.00000
  S12 S 0.18203 0.21510 0.59024 1.00000
  S13 S 0.40822 0.81797 0.53307 1.00000
  S14 S 0.59178 0.18203 0.46693 1.00000
  S15 S 0.87515 0.40822 0.09024 1.00000
  S16 S 0.12485 0.59178 0.90976 1.00000
  S17 S 0.09024 0.71510 0.68203 1.00000
  S18 S 0.90976 0.28490 0.31797 1.00000
  S19 S 0.96693 0.68203 0.09178 1.00000
  S20 S 0.03307 0.31797 0.90822 1.00000
  S21 S 0.40976 0.09178 0.62485 1.00000
  S22 S 0.59024 0.90822 0.37515 1.00000
  S23 S 0.53307 0.62485 0.71510 1.00000
  S24 S 0.46693 0.37515 0.28490 1.00000
  S25 S 0.96693 0.78490 0.87515 1.00000
  S26 S 0.03307 0.21510 0.12485 1.00000
  S27 S 0.40976 0.81797 0.78490 1.00000
  S28 S 0.59024 0.18203 0.21510 1.00000
  S29 S 0.53307 0.40822 0.81797 1.00000
  S30 S 0.46693 0.59178 0.18203 1.00000
  S31 S 0.09024 0.87515 0.40822 1.00000
  S32 S 0.90976 0.12485 0.59178 1.00000
  S33 S 0.68203 0.09024 0.71510 1.00000
  S34 S 0.31797 0.90976 0.28490 1.00000
  S35 S 0.09178 0.96693 0.68203 1.00000
  S36 S 0.90822 0.03307 0.31797 1.00000
  S37 S 0.62485 0.40976 0.09178 1.00000
  S38 S 0.37515 0.59024 0.90822 1.00000
  S39 S 0.71510 0.53307 0.62485 1.00000
  S40 S 0.28490 0.46693 0.37515 1.00000
  S41 S 0.87515 0.96693 0.78490 1.00000
  S42 S 0.12485 0.03307 0.21510 1.00000
  S43 S 0.78490 0.40976 0.81797 1.00000
  S44 S 0.21510 0.59024 0.18203 1.00000
  S45 S 0.81797 0.53307 0.40822 1.00000
  S46 S 0.18203 0.46693 0.59178 1.00000
  S47 S 0.40822 0.09024 0.87515 1.00000
  S48 S 0.59178 0.90976 0.12485 1.00000

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