Sm2Cu(GeO3)4

Alexandria ALEX

Alex-ID: agm020121569 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sm2Cu(GeO3)4

Alex-ID

agm020121569

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

268.32

Å³

晶胞参数 a

4.9842

晶胞参数 b

7.4234

晶胞参数 c

8.1690

α 角

113.99

β 角

86.49

γ 角

103.50

组成

元素组成（原子分数）

组成信息

化学式

Sm2Cu(GeO3)4

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0093

eV/atom

形成能

-2.4911

eV/atom

校正后总能量

-138.9057

原始总能量

-130.4782

电子结构

间接带隙

0.8576

直接带隙

0.9895

费米能级态密度

-0.0791

总磁矩

0.9976

μB

其他信息

原型 ID

AB2C4D12_3_spg2

分解产物

CuO Sm2Ge2O7 GeO2

计算时间

2025-02-27 16:54:29

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: agm020121569).

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 agm020121569
data_agm020121569
_cell_length_a     4.98417
_cell_length_b     7.42336
_cell_length_c     8.16896
_cell_angle_alpha  113.98664
_cell_angle_beta   86.49218
_cell_angle_gamma  103.50262
_cell_volume       268.31727
_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 0.95226 0.76928 0.54805 1.00000
  Sm2 Sm 0.04774 0.23072 0.45195 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.45962 0.82631 0.22015 1.00000
  Ge2 Ge 0.54038 0.17369 0.77985 1.00000
  Ge3 Ge 0.41983 0.61503 0.80015 1.00000
  Ge4 Ge 0.58017 0.38497 0.19985 1.00000
  O1 O 0.23120 0.93272 0.38395 1.00000
  O2 O 0.76880 0.06728 0.61605 1.00000
  O3 O 0.21079 0.57879 0.61981 1.00000
  O4 O 0.78921 0.42121 0.38019 1.00000
  O5 O 0.57265 0.65292 0.28999 1.00000
  O6 O 0.42735 0.34708 0.71001 1.00000
  O7 O 0.26573 0.68306 0.01196 1.00000
  O8 O 0.25704 0.22256 0.18788 1.00000
  O9 O 0.74296 0.77744 0.81212 1.00000
  O10 O 0.24626 0.00162 0.80032 1.00000
  O11 O 0.75374 0.99838 0.19968 1.00000
  O12 O 0.73427 0.31694 0.98804 1.00000

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