TbEr3(Ge2O7)2

Alexandria ALEX

Alex-ID: agm020655071 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

TbEr3(Ge2O7)2

Alex-ID

agm020655071

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

314.23

Å³

晶胞参数 a

4.9982

晶胞参数 b

5.7789

晶胞参数 c

11.4595

α 角

76.37

β 角

78.69

γ 角

82.54

组成

元素组成（原子分数）

组成信息

化学式

TbEr3(Ge2O7)2

1.00 · 4.5%

3.00 · 13.6%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0040

eV/atom

形成能

-3.0693

eV/atom

校正后总能量

-173.7306

原始总能量

-163.8985

电子结构

间接带隙

3.8493

直接带隙

3.8493

费米能级态密度

0.0000

总磁矩

-0.0010

μB

其他信息

原型 ID

AB3C4D14_22_spg1

分解产物

Er2Ge2O7 Tb2Ge2O7

计算时间

2024-12-05 16:26:04

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: agm020655071).

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 agm020655071
data_agm020655071
_cell_length_a     4.99825
_cell_length_b     5.77895
_cell_length_c     11.45955
_cell_angle_alpha  76.37447
_cell_angle_beta   78.69368
_cell_angle_gamma  82.53772
_cell_volume       314.22710
_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 0.00199 0.45052 0.84989 1.00000
  Er1 Er 0.99866 0.95626 0.34773 1.00000
  Er2 Er 0.00116 0.03058 0.65465 1.00000
  Er3 Er 0.99900 0.53443 0.15695 1.00000
  Ge1 Ge 0.41062 0.88657 0.88624 1.00000
  Ge2 Ge 0.40420 0.38412 0.38662 1.00000
  Ge3 Ge 0.59479 0.61079 0.61377 1.00000
  Ge4 Ge 0.59058 0.11528 0.11423 1.00000
  O1 O 0.50575 0.04941 0.98298 1.00000
  O2 O 0.49137 0.52863 0.49160 1.00000
  O3 O 0.21191 0.11028 0.79737 1.00000
  O4 O 0.20710 0.61528 0.30043 1.00000
  O5 O 0.21416 0.64686 0.96616 1.00000
  O6 O 0.20840 0.14118 0.46184 1.00000
  O7 O 0.79158 0.37407 0.69525 1.00000
  O8 O 0.78655 0.87806 0.19653 1.00000
  O9 O 0.79266 0.85467 0.54143 1.00000
  O10 O 0.78849 0.36116 0.04651 1.00000
  O11 O 0.72550 0.79345 0.80217 1.00000
  O12 O 0.72306 0.29398 0.30431 1.00000
  O13 O 0.27940 0.69238 0.70174 1.00000
  O14 O 0.27305 0.19206 0.20162 1.00000

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