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NaSm2GeO5

Alexandria ALEX

Alex-ID: agm005144576 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
NaSm2GeO5
Alex-ID
agm005144576
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
261.36
ų
晶胞参数 a
6.7366
Å
晶胞参数 b
6.7366
Å
晶胞参数 c
7.4739
Å
α 角
116.79
°
β 角
116.79
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaSm2GeO5
Na
2.00 · 11.1%
Sm
4.00 · 22.2%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.3219
eV/atom
形成能
-2.7473
eV/atom
校正后总能量
-129.8004
eV
原始总能量
-122.7775
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0609
eV
费米能级态密度
5.3740
总磁矩
1.5274
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

NaSmGeO4 Na4GeO4 Sm2O3 Ge

计算时间

2023-01-17 14:07:39.423179

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: agm005144576).

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 agm005144576
data_agm005144576
_cell_length_a     6.73664
_cell_length_b     6.73664
_cell_length_c     7.47387
_cell_angle_alpha  116.78729
_cell_angle_beta   116.78729
_cell_angle_gamma  90.00000
_cell_volume       261.36299
_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
  Na1 Na 0.25000 0.25000 0.50000 1.00000
  Na2 Na 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.17804 0.32196 0.00000 1.00000
  Sm2 Sm 0.67804 0.17804 0.00000 1.00000
  Sm3 Sm 0.32196 0.82196 0.00000 1.00000
  Sm4 Sm 0.82196 0.67804 0.00000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99049 0.49049 0.25849 1.00000
  O2 O 0.73200 0.23200 0.74151 1.00000
  O3 O 0.00951 0.50951 0.74151 1.00000
  O4 O 0.23200 0.00951 0.74151 1.00000
  O5 O 0.50951 0.73200 0.74151 1.00000
  O6 O 0.76800 0.99049 0.25849 1.00000
  O7 O 0.49049 0.26800 0.25849 1.00000
  O8 O 0.26800 0.76800 0.25849 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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