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SmTlGe2O7

Alexandria ALEX

Alex-ID: agm021599653 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
SmTlGe2O7
Alex-ID
agm021599653
元素数
4
位点数
11
空间群
C2 (#5)
晶系
monoclinic
体积
162.65
ų
晶胞参数 a
5.8649
Å
晶胞参数 b
5.8649
Å
晶胞参数 c
4.9909
Å
α 角
83.42
°
β 角
96.58
°
γ 角
74.75
°

组成

元素组成（原子分数）
组成信息
化学式
SmTlGe2O7
Sm
1.00 · 9.1%
Tl
1.00 · 9.1%
Ge
2.00 · 18.2%
O
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0099
eV/atom
形成能
-2.3176
eV/atom
校正后总能量
-76.5250
eV
原始总能量
-71.6090
eV

电子结构

间接带隙
1.7642
eV
直接带隙
1.7642
eV
费米能级态密度
0.0000
总磁矩
0.0063
μB

其他信息

原型 ID

ABC2D7_266_spg1

分解产物

Tl2O3 Sm2Ge2O7 GeO2

计算时间

2025-01-15 20:40:21

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: agm021599653).

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 agm021599653
data_agm021599653
_cell_length_a     5.86493
_cell_length_b     5.86493
_cell_length_c     4.99091
_cell_angle_alpha  83.42073
_cell_angle_beta   96.57927
_cell_angle_gamma  74.74736
_cell_volume       162.64983
_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
  Sm1 Sm 0.29948 0.29948 0.00000 1.00000
  Tl1 Tl 0.69111 0.69111 0.00000 1.00000
  Ge1 Ge 0.77918 0.22822 0.58779 1.00000
  Ge2 Ge 0.22822 0.77918 0.41221 1.00000
  O1 O 0.90699 0.40871 0.78850 1.00000
  O2 O 0.40871 0.90699 0.21150 1.00000
  O3 O 0.61572 0.07288 0.78026 1.00000
  O4 O 0.07288 0.61572 0.21974 1.00000
  O5 O 0.05154 0.05154 0.50000 1.00000
  O6 O 0.38424 0.60174 0.72086 1.00000
  O7 O 0.60174 0.38424 0.27914 1.00000
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