TmI3O11

Alexandria ALEX

Alex-ID: agm008290412 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TmI3O11

Alex-ID

agm008290412

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

520.45

Å³

晶胞参数 a

7.2686

晶胞参数 b

8.0903

晶胞参数 c

9.7500

α 角

76.01

β 角

84.23

γ 角

69.33

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

0.0000

eV/atom

形成能

-1.3119

eV/atom

校正后总能量

-166.6798

原始总能量

-151.2295

电子结构

间接带隙

1.4388

直接带隙

1.4511

费米能级态密度

-0.0001

总磁矩

3.8333

μB

其他信息

原型 ID

AB3C11_21_spg2

分解产物

TmI3O11

计算时间

2025-02-01 04:08:33

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: agm008290412).

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 agm008290412
data_agm008290412
_cell_length_a     7.26862
_cell_length_b     8.09033
_cell_length_c     9.74996
_cell_angle_alpha  76.01174
_cell_angle_beta   84.23055
_cell_angle_gamma  69.32754
_cell_volume       520.45497
_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 0.76490 0.87076 0.35475 1.00000
  Tm2 Tm 0.23510 0.12924 0.64525 1.00000
  I1 I 0.75178 0.09498 0.65379 1.00000
  I2 I 0.24822 0.90502 0.34621 1.00000
  I3 I 0.61061 0.65170 0.69559 1.00000
  I4 I 0.38939 0.34830 0.30441 1.00000
  I5 I 0.80911 0.22326 0.01519 1.00000
  I6 I 0.19089 0.77674 0.98481 1.00000
  O1 O 0.88782 0.25287 0.62864 1.00000
  O2 O 0.11218 0.74713 0.37136 1.00000
  O3 O 0.78340 0.06450 0.46893 1.00000
  O4 O 0.21660 0.93550 0.53107 1.00000
  O5 O 0.49617 0.24801 0.63020 1.00000
  O6 O 0.50383 0.75199 0.36980 1.00000
  O7 O 0.80044 0.68288 0.56100 1.00000
  O8 O 0.19956 0.31712 0.43900 1.00000
  O9 O 0.52222 0.89560 0.70791 1.00000
  O10 O 0.47778 0.10440 0.29209 1.00000
  O11 O 0.77449 0.54190 0.84311 1.00000
  O12 O 0.22551 0.45810 0.15689 1.00000
  O13 O 0.88652 0.99916 0.14678 1.00000
  O14 O 0.11348 0.00084 0.85322 1.00000
  O15 O 0.65070 0.17939 0.90637 1.00000
  O16 O 0.34930 0.82061 0.09363 1.00000
  O17 O 0.64950 0.36115 0.13212 1.00000
  O18 O 0.35050 0.63885 0.86788 1.00000
  O19 O 0.77057 0.68150 0.07973 1.00000
  O20 O 0.22943 0.31850 0.92027 1.00000
  O21 O 0.82553 0.63147 0.20328 1.00000
  O22 O 0.17447 0.36853 0.79672 1.00000

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