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Tb2H16Se3O20

Alexandria ALEX

Alex-ID: agm006375005 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Tb2H16Se3O20
Alex-ID
agm006375005
元素数
4
位点数
82
空间群
C2/c (#15)
晶系
monoclinic
体积
886.02
ų
晶胞参数 a
7.7491
Å
晶胞参数 b
7.7491
Å
晶胞参数 c
18.8053
Å
α 角
78.81
°
β 角
78.81
°
γ 角
53.50
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2H16Se3O20
Tb
4.00 · 4.9%
H
32.00 · 39.0%
Se
6.00 · 7.3%
O
40.00 · 48.8%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
-1.6647
eV/atom
校正后总能量
-477.9770
eV
原始总能量
-449.8854
eV

电子结构

间接带隙
3.8495
eV
直接带隙
3.8611
eV
费米能级态密度
0.0000
总磁矩
-0.0033
μB

其他信息

原型 ID

A2B3C16D20_2_spg15

分解产物

Tb2(SeO4)3 H2O

计算时间

2024-11-01 21:27:21.083622

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: agm006375005).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006375005
data_agm006375005
_cell_length_a     7.74913
_cell_length_b     7.74913
_cell_length_c     18.80532
_cell_angle_alpha  78.81074
_cell_angle_beta   78.81074
_cell_angle_gamma  53.49678
_cell_volume       886.01873
_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 0.35556 0.31163 0.39399 1.00000
  Tb2 Tb 0.68837 0.64444 0.10601 1.00000
  Tb3 Tb 0.64444 0.68837 0.60601 1.00000
  Tb4 Tb 0.31163 0.35556 0.89399 1.00000
  H1 H 0.29235 0.25247 0.25209 1.00000
  H2 H 0.74753 0.70765 0.24791 1.00000
  H3 H 0.70765 0.74753 0.74791 1.00000
  H4 H 0.25247 0.29235 0.75209 1.00000
  H5 H 0.14357 0.19602 0.30824 1.00000
  H6 H 0.80398 0.85643 0.19176 1.00000
  H7 H 0.85643 0.80398 0.69176 1.00000
  H8 H 0.19602 0.14357 0.80824 1.00000
  H9 H 0.46546 0.63686 0.34737 1.00000
  H10 H 0.36314 0.53454 0.15263 1.00000
  H11 H 0.53454 0.36314 0.65263 1.00000
  H12 H 0.63686 0.46546 0.84737 1.00000
  H13 H 0.21100 0.77279 0.34103 1.00000
  H14 H 0.22721 0.78900 0.15897 1.00000
  H15 H 0.78900 0.22721 0.65897 1.00000
  H16 H 0.77279 0.21100 0.84103 1.00000
  H17 H 0.99733 0.29471 0.48488 1.00000
  H18 H 0.70529 0.00267 0.01512 1.00000
  H19 H 0.00267 0.70529 0.51512 1.00000
  H20 H 0.29471 0.99733 0.98488 1.00000
  H21 H 0.20908 0.05241 0.49308 1.00000
  H22 H 0.94759 0.79092 0.00692 1.00000
  H23 H 0.79092 0.94759 0.50692 1.00000
  H24 H 0.05241 0.20908 0.99308 1.00000
  H25 H 0.81882 0.15862 0.39725 1.00000
  H26 H 0.84138 0.18118 0.10275 1.00000
  H27 H 0.18118 0.84138 0.60275 1.00000
  H28 H 0.15862 0.81882 0.89725 1.00000
  H29 H 0.69079 0.32512 0.45678 1.00000
  H30 H 0.67488 0.30921 0.04322 1.00000
  H31 H 0.30921 0.67488 0.54322 1.00000
  H32 H 0.32512 0.69079 0.95678 1.00000
  Se1 Se 0.83750 0.16250 0.25000 1.00000
  Se2 Se 0.16250 0.83750 0.75000 1.00000
  Se3 Se 0.74564 0.68570 0.40759 1.00000
  Se4 Se 0.31430 0.25436 0.09241 1.00000
  Se5 Se 0.25436 0.31430 0.59241 1.00000
  Se6 Se 0.68570 0.74564 0.90759 1.00000
  O1 O 0.23676 0.24613 0.30396 1.00000
  O2 O 0.75387 0.76324 0.19604 1.00000
  O3 O 0.76324 0.75387 0.69604 1.00000
  O4 O 0.24613 0.23676 0.80396 1.00000
  O5 O 0.33860 0.62923 0.35645 1.00000
  O6 O 0.37077 0.66140 0.14355 1.00000
  O7 O 0.66140 0.37077 0.64355 1.00000
  O8 O 0.62923 0.33860 0.85645 1.00000
  O9 O 0.14126 0.18872 0.46099 1.00000
  O10 O 0.81128 0.85874 0.03901 1.00000
  O11 O 0.85874 0.81128 0.53901 1.00000
  O12 O 0.18872 0.14126 0.96099 1.00000
  O13 O 0.69818 0.21171 0.43704 1.00000
  O14 O 0.78829 0.30182 0.06296 1.00000
  O15 O 0.30182 0.78829 0.56296 1.00000
  O16 O 0.21171 0.69818 0.93704 1.00000
  O17 O 0.79433 0.39397 0.20917 1.00000
  O18 O 0.60603 0.20567 0.29083 1.00000
  O19 O 0.20567 0.60603 0.79083 1.00000
  O20 O 0.39397 0.79433 0.70917 1.00000
  O21 O 0.00764 0.06470 0.31392 1.00000
  O22 O 0.93530 0.99236 0.18608 1.00000
  O23 O 0.99236 0.93530 0.68608 1.00000
  O24 O 0.06470 0.00764 0.81392 1.00000
  O25 O 0.72517 0.54307 0.48599 1.00000
  O26 O 0.45693 0.27483 0.01401 1.00000
  O27 O 0.27483 0.45693 0.51401 1.00000
  O28 O 0.54307 0.72517 0.98599 1.00000
  O29 O 0.69003 0.62556 0.33889 1.00000
  O30 O 0.37444 0.30997 0.16111 1.00000
  O31 O 0.30997 0.37444 0.66111 1.00000
  O32 O 0.62556 0.69003 0.83889 1.00000
  O33 O 0.99408 0.62502 0.39272 1.00000
  O34 O 0.37498 0.00592 0.10728 1.00000
  O35 O 0.00592 0.37498 0.60728 1.00000
  O36 O 0.62502 0.99408 0.89272 1.00000
  O37 O 0.57004 0.94269 0.42286 1.00000
  O38 O 0.05731 0.42996 0.07714 1.00000
  O39 O 0.42996 0.05731 0.57714 1.00000
  O40 O 0.94269 0.57004 0.92286 1.00000
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