Tb2MgAl2S6O

Alexandria ALEX

Alex-ID: agm011119084 · 空间群: P-42_1m (#113)

Alexandria Database API

基础信息

化学式

Tb2MgAl2S6O

Alex-ID

agm011119084

元素数

位点数

空间群

P-42_1m (#113)

晶系

tetragonal

体积

507.92

Å³

晶胞参数 a

9.1637

晶胞参数 b

9.1637

晶胞参数 c

6.0485

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb2MgAl2S6O

4.00 · 16.7%

2.00 · 8.3%

4.00 · 16.7%

12.00 · 50.0%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0577

eV/atom

形成能

-2.1674

eV/atom

校正后总能量

-148.1651

原始总能量

-138.7990

电子结构

间接带隙

2.7006

直接带隙

2.7006

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E6_12_spg113

分解产物

Tb3AlS6 MgS Al2O3 Mg(AlS2)2

计算时间

2024-12-29 20:08:17

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: agm011119084).

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 agm011119084
data_agm011119084
_cell_length_a     9.16371
_cell_length_b     9.16371
_cell_length_c     6.04853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.91706
_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
  Tb1 Tb 0.65201 0.84799 0.50652 1.00000
  Tb2 Tb 0.84799 0.34799 0.49348 1.00000
  Tb3 Tb 0.15201 0.65201 0.49348 1.00000
  Tb4 Tb 0.34799 0.15201 0.50652 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.87613 0.62387 0.89362 1.00000
  Al2 Al 0.12387 0.37613 0.89362 1.00000
  Al3 Al 0.62387 0.12387 0.10638 1.00000
  Al4 Al 0.37613 0.87613 0.10638 1.00000
  S1 S 0.17164 0.93562 0.28205 1.00000
  S2 S 0.82836 0.06438 0.28205 1.00000
  S3 S 0.06438 0.17164 0.71795 1.00000
  S4 S 0.93562 0.82836 0.71795 1.00000
  S5 S 0.43562 0.67164 0.28205 1.00000
  S6 S 0.67164 0.56438 0.71795 1.00000
  S7 S 0.32836 0.43562 0.71795 1.00000
  S8 S 0.56438 0.32836 0.28205 1.00000
  S9 S 0.13049 0.36951 0.26325 1.00000
  S10 S 0.36951 0.86951 0.73675 1.00000
  S11 S 0.63049 0.13049 0.73675 1.00000
  S12 S 0.86951 0.63049 0.26325 1.00000
  O1 O 0.00000 0.50000 0.75762 1.00000
  O2 O 0.50000 0.00000 0.24238 1.00000

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