Tm2(SO4)3

Alexandria ALEX

Alex-ID: agm007972023 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Tm2(SO4)3

Alex-ID

agm007972023

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

447.04

Å³

晶胞参数 a

10.9545

晶胞参数 b

10.9545

晶胞参数 c

6.8789

α 角

73.01

β 角

106.99

γ 角

145.33

组成

元素组成（原子分数）

组成信息

化学式

Tm2(SO4)3

4.00 · 11.8%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0505

eV/atom

形成能

-2.7462

eV/atom

校正后总能量

-255.0194

原始总能量

-234.1837

电子结构

间接带隙

5.7402

直接带隙

5.7402

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C12_21_spg15

分解产物

Tm2(SO4)3

计算时间

2025-01-02 21:31:09

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: agm007972023).

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 agm007972023
data_agm007972023
_cell_length_a     10.95450
_cell_length_b     10.95450
_cell_length_c     6.87885
_cell_angle_alpha  73.01141
_cell_angle_beta   106.98859
_cell_angle_gamma  145.32923
_cell_volume       447.03945
_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 0.98124 0.71327 0.15347 1.00000
  Tm2 Tm 0.01876 0.28673 0.84653 1.00000
  Tm3 Tm 0.71327 0.98124 0.34653 1.00000
  Tm4 Tm 0.28673 0.01876 0.65347 1.00000
  S1 S 0.13017 0.49247 0.30376 1.00000
  S2 S 0.86983 0.50753 0.69624 1.00000
  S3 S 0.49247 0.13017 0.19624 1.00000
  S4 S 0.50753 0.86983 0.80376 1.00000
  S5 S 0.84578 0.84578 0.75000 1.00000
  S6 S 0.15422 0.15422 0.25000 1.00000
  O1 O 0.03167 0.32934 0.49021 1.00000
  O2 O 0.96833 0.67066 0.50979 1.00000
  O3 O 0.32934 0.03167 0.00979 1.00000
  O4 O 0.67066 0.96833 0.99021 1.00000
  O5 O 0.98812 0.64095 0.86870 1.00000
  O6 O 0.01188 0.35905 0.13130 1.00000
  O7 O 0.64095 0.98812 0.63130 1.00000
  O8 O 0.35905 0.01188 0.36870 1.00000
  O9 O 0.65268 0.36148 0.18327 1.00000
  O10 O 0.34732 0.63852 0.81673 1.00000
  O11 O 0.36148 0.65268 0.31673 1.00000
  O12 O 0.63852 0.34732 0.68327 1.00000
  O13 O 0.09272 0.59668 0.28633 1.00000
  O14 O 0.90728 0.40332 0.71367 1.00000
  O15 O 0.59668 0.09272 0.21367 1.00000
  O16 O 0.40332 0.90728 0.78633 1.00000
  O17 O 0.02966 0.93249 0.69312 1.00000
  O18 O 0.97034 0.06751 0.30688 1.00000
  O19 O 0.93249 0.02966 0.80688 1.00000
  O20 O 0.06751 0.97034 0.19312 1.00000
  O21 O 0.75521 0.67759 0.92248 1.00000
  O22 O 0.24479 0.32241 0.07752 1.00000
  O23 O 0.67759 0.75521 0.57752 1.00000
  O24 O 0.32241 0.24479 0.42248 1.00000

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