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CaSmTi4O12

Alexandria ALEX

Alex-ID: agm005233364 · 空间群: Amm2 (#38)

基础信息

化学式
CaSmTi4O12
Alex-ID
agm005233364
元素数
4
位点数
18
空间群
Amm2 (#38)
晶系
orthorhombic
体积
230.93
ų
晶胞参数 a
5.4507
Å
晶胞参数 b
5.4507
Å
晶胞参数 c
7.7732
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.36
°

组成

元素组成(原子分数)
组成信息
化学式
CaSmTi4O12
Ca
1.00 · 5.6%
Sm
1.00 · 5.6%
Ti
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2048
eV/atom
形成能
-3.1524
eV/atom
校正后总能量
-154.5467
eV
原始总能量
-146.1192
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0205
eV
费米能级态密度
5.6200
总磁矩
3.0307
μB

其他信息

原型 ID

ABC4D12_99_spg38

分解产物

Sm2Ti4O11 Ca2Ti3O8 Sm2Ti2O7 TiO4

计算时间

2023-05-07 16:08:25.889961

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: agm005233364).

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 agm005233364
data_agm005233364
_cell_length_a     5.45069
_cell_length_b     5.45069
_cell_length_c     7.77319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.35532
_cell_volume       230.92714
_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
  Ca1 Ca 0.52910 0.47090 0.50000 1.00000
  Sm1 Sm 0.94236 0.05764 0.00000 1.00000
  Ti1 Ti 0.01158 0.51975 0.74412 1.00000
  Ti2 Ti 0.01158 0.51975 0.25588 1.00000
  Ti3 Ti 0.48025 0.98842 0.25588 1.00000
  Ti4 Ti 0.48025 0.98842 0.74412 1.00000
  O1 O 0.79596 0.79319 0.76710 1.00000
  O2 O 0.20681 0.20404 0.76710 1.00000
  O3 O 0.20681 0.20404 0.23290 1.00000
  O4 O 0.79596 0.79319 0.23290 1.00000
  O5 O 0.30348 0.69652 0.71531 1.00000
  O6 O 0.72399 0.27601 0.76545 1.00000
  O7 O 0.72399 0.27601 0.23455 1.00000
  O8 O 0.30348 0.69652 0.28469 1.00000
  O9 O 0.01569 0.50972 0.00000 1.00000
  O10 O 0.96446 0.48812 0.50000 1.00000
  O11 O 0.49028 0.98431 0.00000 1.00000
  O12 O 0.51188 0.03554 0.50000 1.00000
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