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CaTbFe3SiN4O3

Alexandria ALEX

Alex-ID: agm010367386 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
CaTbFe3SiN4O3
Alex-ID
agm010367386
元素数
6
位点数
26
空间群
P6_3mc (#186)
晶系
hexagonal
体积
359.56
ų
晶胞参数 a
6.3317
Å
晶胞参数 b
6.3317
Å
晶胞参数 c
10.3560
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaTbFe3SiN4O3
Ca
2.00 · 7.7%
Tb
2.00 · 7.7%
Fe
6.00 · 23.1%
Si
2.00 · 7.7%
N
8.00 · 30.8%
O
6.00 · 23.1%

能量与稳定性

凸包上方能量
0.4076
eV/atom
形成能
-1.4087
eV/atom
校正后总能量
-204.8858
eV
原始总能量
-184.2740
eV

电子结构

间接带隙
0.6033
eV
直接带隙
0.6243
eV
费米能级态密度
-0.2895
总磁矩
30.0002
μB

其他信息

原型 ID

ABCD3E3F4_0_spg186

分解产物

Ca2SiO4 FeN Ca2Si5N8 Tb2O3

计算时间

2024-06-04 23:36:55.420747

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: agm010367386).

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 agm010367386
data_agm010367386
_cell_length_a     6.33171
_cell_length_b     6.33171
_cell_length_c     10.35602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       359.55528
_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 0.66667 0.33333 0.48909 1.00000
  Ca2 Ca 0.33333 0.66667 0.98909 1.00000
  Tb1 Tb 0.66667 0.33333 0.93742 1.00000
  Tb2 Tb 0.33333 0.66667 0.43742 1.00000
  Fe1 Fe 0.16347 0.32693 0.73653 1.00000
  Fe2 Fe 0.16347 0.83653 0.73653 1.00000
  Fe3 Fe 0.83653 0.67307 0.23653 1.00000
  Fe4 Fe 0.67307 0.83653 0.73653 1.00000
  Fe5 Fe 0.83653 0.16347 0.23653 1.00000
  Fe6 Fe 0.32693 0.16347 0.23653 1.00000
  Si1 Si 0.00000 0.00000 0.99932 1.00000
  Si2 Si 0.00000 0.00000 0.49932 1.00000
  N1 N 0.00000 0.00000 0.82625 1.00000
  N2 N 0.00000 0.00000 0.32625 1.00000
  N3 N 0.15080 0.30159 0.55461 1.00000
  N4 N 0.15080 0.84920 0.55461 1.00000
  N5 N 0.84920 0.69841 0.05461 1.00000
  N6 N 0.69841 0.84920 0.55461 1.00000
  N7 N 0.84920 0.15080 0.05461 1.00000
  N8 N 0.30159 0.15080 0.05461 1.00000
  O1 O 0.48571 0.97142 0.81592 1.00000
  O2 O 0.48571 0.51429 0.81592 1.00000
  O3 O 0.51429 0.02858 0.31592 1.00000
  O4 O 0.02858 0.51429 0.81592 1.00000
  O5 O 0.51429 0.48571 0.31592 1.00000
  O6 O 0.97142 0.48571 0.31592 1.00000
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