Tb2Pr2S3

Alexandria ALEX

Alex-ID: agm009304641 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tb2Pr2S3

Alex-ID

agm009304641

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

179.10

Å³

晶胞参数 a

6.9523

晶胞参数 b

6.9523

晶胞参数 c

6.8787

α 角

78.24

β 角

78.24

γ 角

33.46

组成

元素组成（原子分数）

组成信息

化学式

Tb2Pr2S3

2.00 · 28.6%

3.00 · 42.9%

能量与稳定性

凸包上方能量

0.0196

eV/atom

形成能

-1.9994

eV/atom

校正后总能量

-45.2110

原始总能量

-43.2206

电子结构

间接带隙

0.0000

直接带隙

0.0339

费米能级态密度

2.7739

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_157_spg12

分解产物

TbPr4S5 Tb4PrS5 Tb5Pr

计算时间

2024-05-05 19:15:32.464631

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: agm009304641).

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 agm009304641
data_agm009304641
_cell_length_a     6.95226
_cell_length_b     6.95226
_cell_length_c     6.87872
_cell_angle_alpha  78.23737
_cell_angle_beta   78.23737
_cell_angle_gamma  33.45878
_cell_volume       179.10482
_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 0.12923 0.12923 0.63102 1.00000
  Tb2 Tb 0.87077 0.87077 0.36898 1.00000
  Pr1 Pr 0.37541 0.37541 0.86467 1.00000
  Pr2 Pr 0.62459 0.62459 0.13533 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.25428 0.25428 0.25900 1.00000
  S3 S 0.74572 0.74572 0.74100 1.00000

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