Sr2TmCo2SnO8

Alexandria ALEX

Alex-ID: agm010242555 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Sr2TmCo2SnO8

Alex-ID

agm010242555

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

379.51

Å³

晶胞参数 a

11.6938

晶胞参数 b

5.5760

晶胞参数 c

5.8203

α 角

89.77

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

Sr2TmCo2SnO8

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

2.00 · 7.1%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0825

eV/atom

形成能

-2.4847

eV/atom

校正后总能量

-201.1051

原始总能量

-182.3724

电子结构

间接带隙

0.4775

直接带隙

0.5211

费米能级态密度

-0.3718

总磁矩

13.9592

μB

其他信息

原型 ID

ABC2D2E8_59_spg6

分解产物

Sr2SnO4 CoO Co3O4 Tm2O3

计算时间

2024-06-24 11:30:09.026749

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: agm010242555).

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 agm010242555
data_agm010242555
_cell_length_a     11.69384
_cell_length_b     5.57604
_cell_length_c     5.82029
_cell_angle_alpha  89.77480
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.51097
_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
  Sr1 Sr 0.82669 0.24288 0.26715 1.00000
  Sr2 Sr 0.17331 0.24288 0.26715 1.00000
  Sr3 Sr 0.17408 0.75865 0.78147 1.00000
  Sr4 Sr 0.82592 0.75865 0.78147 1.00000
  Tm1 Tm 0.50000 0.25601 0.15729 1.00000
  Tm2 Tm 0.50000 0.73159 0.62441 1.00000
  Co1 Co 0.33893 0.76162 0.21154 1.00000
  Co2 Co 0.66107 0.76162 0.21154 1.00000
  Co3 Co 0.00000 0.20604 0.75253 1.00000
  Co4 Co 0.00000 0.79056 0.25358 1.00000
  Sn1 Sn 0.66440 0.24218 0.71501 1.00000
  Sn2 Sn 0.33560 0.24218 0.71501 1.00000
  O1 O 0.00000 0.08848 0.06082 1.00000
  O2 O 0.00000 0.92111 0.56602 1.00000
  O3 O 0.85469 0.32672 0.70023 1.00000
  O4 O 0.14531 0.32672 0.70023 1.00000
  O5 O 0.14130 0.67464 0.20201 1.00000
  O6 O 0.85870 0.67464 0.20201 1.00000
  O7 O 0.62490 0.54684 0.90256 1.00000
  O8 O 0.37510 0.54684 0.90256 1.00000
  O9 O 0.37795 0.44304 0.41826 1.00000
  O10 O 0.62205 0.44304 0.41826 1.00000
  O11 O 0.50000 0.11105 0.77339 1.00000
  O12 O 0.50000 0.88354 0.27346 1.00000
  O13 O 0.69394 0.06413 0.01910 1.00000
  O14 O 0.30606 0.06413 0.01910 1.00000
  O15 O 0.30403 0.94511 0.52192 1.00000
  O16 O 0.69597 0.94511 0.52192 1.00000

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