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TbS9

Alexandria ALEX

Alex-ID: agm056929633 · 空间群: P1 (#1)

基础信息

化学式
TbS9
Alex-ID
agm056929633
元素数
2
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
563.14
ų
晶胞参数 a
10.0547
Å
晶胞参数 b
7.7575
Å
晶胞参数 c
10.5199
Å
α 角
90.16
°
β 角
126.37
°
γ 角
114.80
°

组成

元素组成(原子分数)
组成信息
化学式
TbS9
Tb
2.00 · 10.0%
S
18.00 · 90.0%

能量与稳定性

凸包上方能量
0.1148
eV/atom
形成能
-0.9079
eV/atom
校正后总能量
-101.7176
eV
原始总能量
-89.7754
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
7.2464
总磁矩
0.4087
μB

其他信息

原型 ID

AB9_166_spg1

分解产物

Tb10S19 TbS18

计算时间

2024-12-25 16:32:23

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: agm056929633).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm056929633
data_agm056929633
_cell_length_a     10.05472
_cell_length_b     7.75752
_cell_length_c     10.51986
_cell_angle_alpha  90.16478
_cell_angle_beta   126.36505
_cell_angle_gamma  114.80351
_cell_volume       563.14194
_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 0.02177 0.07321 0.08991 1.00000
  Tb2 Tb 0.94829 0.47450 0.48261 1.00000
  S1 S 0.85189 0.14084 0.76509 1.00000
  S2 S 0.43539 0.62333 0.61066 1.00000
  S3 S 0.77182 0.93350 0.26551 1.00000
  S4 S 0.20777 0.05066 0.70057 1.00000
  S5 S 0.56235 0.28238 0.38312 1.00000
  S6 S 0.18519 0.84631 0.27981 1.00000
  S7 S 0.84219 0.26951 0.92477 1.00000
  S8 S 0.38966 0.40616 0.27186 1.00000
  S9 S 0.92176 0.61205 0.22085 1.00000
  S10 S 0.73738 0.73831 0.10570 1.00000
  S11 S 0.01043 0.20983 0.34721 1.00000
  S12 S 0.35716 0.73397 0.71102 1.00000
  S13 S 0.59226 0.18761 0.22373 1.00000
  S14 S 0.96101 0.78596 0.61334 1.00000
  S15 S 0.27656 0.25079 0.88293 1.00000
  S16 S 0.08764 0.36571 0.78403 1.00000
  S17 S 0.70683 0.69300 0.77628 1.00000
  S18 S 0.13269 0.82231 0.06117 1.00000
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