导航

HEAS Data Platform · 材料科学计算数据库

TmS(O2F)2

Alexandria ALEX

Alex-ID: agm004852290 · 空间群: Pmn2_1 (#31)

基础信息

化学式
TmS(O2F)2
Alex-ID
agm004852290
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
216.02
ų
晶胞参数 a
5.2340
Å
晶胞参数 b
7.3210
Å
晶胞参数 c
5.6376
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
TmS(O2F)2
Tm
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
0.1467
eV/atom
形成能
-2.8332
eV/atom
校正后总能量
-107.8769
eV
原始总能量
-100.9316
eV

电子结构

间接带隙
0.0324
eV
直接带隙
0.0468
eV
费米能级态密度
4.8550
总磁矩
2.0205
μB

其他信息

原型 ID

ABC2D4_712_spg31

分解产物

S(OF)2 TmF3 Tm2(SO4)3 SO12

计算时间

2022-07-18 18:24:30.346164

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: agm004852290).

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 agm004852290
data_agm004852290
_cell_length_a     5.23397
_cell_length_b     7.32095
_cell_length_c     5.63758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.01900
_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
  Tm1 Tm 0.13380 0.37949 0.50000 1.00000
  Tm2 Tm 0.63380 0.62051 0.00000 1.00000
  S1 S 0.50437 0.92216 0.50000 1.00000
  S2 S 0.00437 0.07784 0.00000 1.00000
  O1 O 0.28623 0.05592 0.00000 1.00000
  O2 O 0.78623 0.94408 0.50000 1.00000
  O3 O 0.37557 0.09879 0.50000 1.00000
  O4 O 0.87557 0.90121 0.00000 1.00000
  O5 O 0.43082 0.81135 0.71173 1.00000
  O6 O 0.93082 0.18865 0.21173 1.00000
  O7 O 0.93082 0.18865 0.78827 1.00000
  O8 O 0.43082 0.81135 0.28827 1.00000
  F1 F 0.41917 0.44655 0.24214 1.00000
  F2 F 0.41917 0.44655 0.75786 1.00000
  F3 F 0.91917 0.55345 0.74214 1.00000
  F4 F 0.91917 0.55345 0.25786 1.00000
获取直接链接