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TbS(O2F)2

Alexandria ALEX

Alex-ID: agm004852294 · 空间群: Pmn2_1 (#31)

基础信息

化学式
TbS(O2F)2
Alex-ID
agm004852294
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
228.01
ų
晶胞参数 a
5.3281
Å
晶胞参数 b
7.4222
Å
晶胞参数 c
5.7657
Å
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
TbS(O2F)2
Tb
2.00 · 12.5%
S
2.00 · 12.5%
O
8.00 · 50.0%
F
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1333
eV/atom
形成能
-2.8295
eV/atom
校正后总能量
-108.1400
eV
原始总能量
-101.1947
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0121
eV
费米能级态密度
5.7338
总磁矩
2.0183
μB

其他信息

原型 ID

ABC2D4_712_spg31

分解产物

S(OF)2 TbF3 Tb2(SO4)3 SO12

计算时间

2022-07-18 18:25:38.189448

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: agm004852294).

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 agm004852294
data_agm004852294
_cell_length_a     5.32809
_cell_length_b     7.42217
_cell_length_c     5.76573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.01149
_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 0.13500 0.37779 0.50000 1.00000
  Tb2 Tb 0.63500 0.62221 0.00000 1.00000
  S1 S 0.50257 0.92298 0.50000 1.00000
  S2 S 0.00257 0.07702 0.00000 1.00000
  O1 O 0.27875 0.05124 0.00000 1.00000
  O2 O 0.77875 0.94876 0.50000 1.00000
  O3 O 0.37146 0.09579 0.50000 1.00000
  O4 O 0.87146 0.90421 0.00000 1.00000
  O5 O 0.43280 0.81351 0.70734 1.00000
  O6 O 0.93280 0.18649 0.20734 1.00000
  O7 O 0.93280 0.18649 0.79266 1.00000
  O8 O 0.43280 0.81351 0.29266 1.00000
  F1 F 0.42328 0.44571 0.24294 1.00000
  F2 F 0.42328 0.44571 0.75706 1.00000
  F3 F 0.92328 0.55429 0.74294 1.00000
  F4 F 0.92328 0.55429 0.25706 1.00000
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