Tm5Sc11O24

Alexandria ALEX

Alex-ID: agm008604096 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Tm5Sc11O24

Alex-ID

agm008604096

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

514.15

Å³

晶胞参数 a

8.7026

晶胞参数 b

8.7533

晶胞参数 c

8.7530

α 角

109.49

β 角

109.44

γ 角

109.34

组成

元素组成（原子分数）

组成信息

化学式

Tm5Sc11O24

5.00 · 12.5%

11.00 · 27.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0141

eV/atom

形成能

-3.9968

eV/atom

校正后总能量

-370.8747

原始总能量

-354.0197

电子结构

间接带隙

4.1063

直接带隙

4.1063

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

A5B11C24_8_spg1

分解产物

Tm3ScO6 Sc2O3

计算时间

2025-02-20 22:41:53

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: agm008604096).

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 agm008604096
data_agm008604096
_cell_length_a     8.70257
_cell_length_b     8.75325
_cell_length_c     8.75304
_cell_angle_alpha  109.49422
_cell_angle_beta   109.43974
_cell_angle_gamma  109.34128
_cell_volume       514.15356
_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 0.75087 0.53293 0.28255 1.00000
  Tm2 Tm 0.03578 0.78344 0.75178 1.00000
  Tm3 Tm 0.25067 0.46526 0.71260 1.00000
  Tm4 Tm 0.74702 0.03645 0.78453 1.00000
  Tm5 Tm 0.21717 0.25218 0.96789 1.00000
  Sc1 Sc 0.78590 0.75054 0.03634 1.00000
  Sc2 Sc 0.00094 0.99894 0.49483 1.00000
  Sc3 Sc 0.25145 0.96369 0.21937 1.00000
  Sc4 Sc 0.46346 0.71706 0.25305 1.00000
  Sc5 Sc 0.96187 0.21025 0.24962 1.00000
  Sc6 Sc 0.00037 0.50464 0.00474 1.00000
  Sc7 Sc 0.71028 0.24469 0.46184 1.00000
  Sc8 Sc 0.49698 0.49660 0.49697 1.00000
  Sc9 Sc 0.28734 0.75233 0.53482 1.00000
  Sc10 Sc 0.50172 0.99838 0.00426 1.00000
  Sc11 Sc 0.53723 0.28702 0.74553 1.00000
  O1 O 0.50889 0.96330 0.24043 1.00000
  O2 O 0.72695 0.77622 0.25952 1.00000
  O3 O 0.75917 0.48694 0.02548 1.00000
  O4 O 0.95568 0.98939 0.71880 1.00000
  O5 O 0.53780 0.76507 0.53002 1.00000
  O6 O 0.73476 0.26155 0.22459 1.00000
  O7 O 0.76667 0.52368 0.54295 1.00000
  O8 O 0.99231 0.72950 0.96624 1.00000
  O9 O 0.72595 0.95167 0.99505 1.00000
  O10 O 0.22809 0.73891 0.27514 1.00000
  O11 O 0.46666 0.46363 0.23641 1.00000
  O12 O 0.95715 0.22773 0.50274 1.00000
  O13 O 0.54399 0.54702 0.76888 1.00000
  O14 O 0.77626 0.27234 0.72737 1.00000
  O15 O 0.04077 0.76682 0.48786 1.00000
  O16 O 0.27960 0.04502 0.02158 1.00000
  O17 O 0.22371 0.46340 0.44839 1.00000
  O18 O 0.00640 0.27796 0.05068 1.00000
  O19 O 0.45170 0.22523 0.46291 1.00000
  O20 O 0.27405 0.73733 0.77401 1.00000
  O21 O 0.23810 0.51924 0.97316 1.00000
  O22 O 0.04586 0.01073 0.27265 1.00000
  O23 O 0.48581 0.03808 0.76303 1.00000
  O24 O 0.27462 0.22482 0.73139 1.00000

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