TbH4I3O11

Alexandria ALEX

Alex-ID: agm006715500 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TbH4I3O11

Alex-ID

agm006715500

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

511.43

Å³

晶胞参数 a

7.4151

晶胞参数 b

7.7670

晶胞参数 c

9.5532

α 角

78.78

β 角

85.24

γ 角

71.42

组成

元素组成（原子分数）

组成信息

化学式

TbH4I3O11

2.00 · 5.3%

8.00 · 21.1%

6.00 · 15.8%

22.00 · 57.9%

能量与稳定性

凸包上方能量

0.0067

eV/atom

形成能

-1.4440

eV/atom

校正后总能量

-208.4364

原始总能量

-192.9860

电子结构

间接带隙

3.6943

直接带隙

3.7815

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D11_10_spg2

分解产物

Tb(IO3)3 H2O

计算时间

2025-01-26 03:06:01

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: agm006715500).

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 agm006715500
data_agm006715500
_cell_length_a     7.41505
_cell_length_b     7.76701
_cell_length_c     9.55319
_cell_angle_alpha  78.78322
_cell_angle_beta   85.24047
_cell_angle_gamma  71.42151
_cell_volume       511.43061
_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
  Tb1 Tb 0.77203 0.34196 0.32742 1.00000
  Tb2 Tb 0.22797 0.65804 0.67258 1.00000
  H1 H 0.67827 0.44808 0.02670 1.00000
  H2 H 0.32173 0.55192 0.97330 1.00000
  H3 H 0.60441 0.27440 0.06962 1.00000
  H4 H 0.39559 0.72560 0.93038 1.00000
  H5 H 0.98594 0.93760 0.35888 1.00000
  H6 H 0.01406 0.06240 0.64112 1.00000
  H7 H 0.81304 0.97010 0.25462 1.00000
  H8 H 0.18696 0.02990 0.74538 1.00000
  I1 I 0.59765 0.15961 0.69704 1.00000
  I2 I 0.40235 0.84039 0.30296 1.00000
  I3 I 0.76067 0.59806 0.63621 1.00000
  I4 I 0.23933 0.40194 0.36379 1.00000
  I5 I 0.83123 0.74405 0.02141 1.00000
  I6 I 0.16877 0.25595 0.97859 1.00000
  O1 O 0.79047 0.20812 0.57406 1.00000
  O2 O 0.20953 0.79188 0.42594 1.00000
  O3 O 0.50363 0.39987 0.72788 1.00000
  O4 O 0.49637 0.60013 0.27212 1.00000
  O5 O 0.73976 0.05788 0.85491 1.00000
  O6 O 0.26024 0.94212 0.14509 1.00000
  O7 O 0.79765 0.57347 0.44770 1.00000
  O8 O 0.20235 0.42653 0.55230 1.00000
  O9 O 0.51578 0.75573 0.61905 1.00000
  O10 O 0.48422 0.24427 0.38095 1.00000
  O11 O 0.88817 0.76540 0.63597 1.00000
  O12 O 0.11183 0.23460 0.36403 1.00000
  O13 O 0.92506 0.52517 0.15111 1.00000
  O14 O 0.07494 0.47483 0.84889 1.00000
  O15 O 0.65663 0.67849 0.93722 1.00000
  O16 O 0.34337 0.32151 0.06278 1.00000
  O17 O 0.69008 0.88504 0.14975 1.00000
  O18 O 0.30992 0.11496 0.85025 1.00000
  O19 O 0.70574 0.32397 0.08797 1.00000
  O20 O 0.29426 0.67603 0.91203 1.00000
  O21 O 0.87018 0.02984 0.31388 1.00000
  O22 O 0.12982 0.97016 0.68612 1.00000

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