TmI3O11

Alexandria ALEX

Alex-ID: agm005254056 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TmI3O11

Alex-ID

agm005254056

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

522.80

Å³

晶胞参数 a

7.0977

晶胞参数 b

7.7367

晶胞参数 c

10.9870

α 角

93.81

β 角

110.23

γ 角

109.36

组成

元素组成（原子分数）

组成信息

化学式

TmI3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

能量与稳定性

凸包上方能量

0.2654

eV/atom

形成能

-1.0464

eV/atom

校正后总能量

-158.7166

原始总能量

-143.2662

电子结构

间接带隙

0.5100

直接带隙

0.5485

费米能级态密度

-0.1363

总磁矩

7.9944

μB

其他信息

原型 ID

AB3C11_22_spg2

分解产物

TmI3O11

计算时间

2023-05-14 11:40:06.160747

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: agm005254056).

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 agm005254056
data_agm005254056
_cell_length_a     7.09767
_cell_length_b     7.73667
_cell_length_c     10.98697
_cell_angle_alpha  93.80843
_cell_angle_beta   110.23343
_cell_angle_gamma  109.35770
_cell_volume       522.79804
_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 0.04785 0.92668 0.28878 1.00000
  Tm2 Tm 0.95215 0.07332 0.71122 1.00000
  I1 I 0.69134 0.14450 0.34296 1.00000
  I2 I 0.30866 0.85550 0.65704 1.00000
  I3 I 0.32771 0.35260 0.57283 1.00000
  I4 I 0.67229 0.64740 0.42717 1.00000
  I5 I 0.24539 0.21127 0.06613 1.00000
  I6 I 0.75461 0.78873 0.93387 1.00000
  O1 O 0.56780 0.29279 0.11469 1.00000
  O2 O 0.43220 0.70721 0.88531 1.00000
  O3 O 0.72117 0.05078 0.49494 1.00000
  O4 O 0.27883 0.94922 0.50506 1.00000
  O5 O 0.01087 0.11088 0.11981 1.00000
  O6 O 0.98913 0.88912 0.88019 1.00000
  O7 O 0.63533 0.41397 0.46519 1.00000
  O8 O 0.36467 0.58603 0.53481 1.00000
  O9 O 0.38715 0.04918 0.27087 1.00000
  O10 O 0.61285 0.95082 0.72913 1.00000
  O11 O 0.12243 0.27944 0.91093 1.00000
  O12 O 0.87757 0.72056 0.08907 1.00000
  O13 O 0.11880 0.21504 0.40741 1.00000
  O14 O 0.88120 0.78496 0.59259 1.00000
  O15 O 0.28407 0.04859 0.74842 1.00000
  O16 O 0.71593 0.95141 0.25158 1.00000
  O17 O 0.13483 0.33471 0.65124 1.00000
  O18 O 0.86517 0.66529 0.34876 1.00000
  O19 O 0.36737 0.44007 0.18009 1.00000
  O20 O 0.63263 0.55993 0.81991 1.00000
  O21 O 0.26863 0.75826 0.30907 1.00000
  O22 O 0.73137 0.24174 0.69093 1.00000

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