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KNd2Hf2Se2O5

Alexandria ALEX

Alex-ID: agm010700786 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
KNd2Hf2Se2O5
Alex-ID
agm010700786
元素数
5
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
246.85
ų
晶胞参数 a
3.9750
Å
晶胞参数 b
3.9750
Å
晶胞参数 c
15.6225
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KNd2Hf2Se2O5
K
1.00 · 8.3%
Nd
2.00 · 16.7%
Hf
2.00 · 16.7%
Se
2.00 · 16.7%
O
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0953
eV/atom
形成能
-3.0699
eV/atom
校正后总能量
-99.1649
eV
原始总能量
-95.6534
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0295
eV
费米能级态密度
3.8461
总磁矩
0.5256
μB

其他信息

原型 ID

AB2C2D2E5_0_spg123

分解产物

Hf3O KNdSe2 Nd2Hf2O7 HfO2

计算时间

2024-05-10 09:18:34.169182

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: agm010700786).

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 agm010700786
data_agm010700786
_cell_length_a     3.97502
_cell_length_b     3.97502
_cell_length_c     15.62254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.84896
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.73783 1.00000
  Nd2 Nd 0.50000 0.50000 0.26217 1.00000
  Hf1 Hf 0.00000 0.00000 0.87551 1.00000
  Hf2 Hf 0.00000 0.00000 0.12449 1.00000
  Se1 Se 0.00000 0.00000 0.34401 1.00000
  Se2 Se 0.00000 0.00000 0.65599 1.00000
  O1 O 0.50000 0.00000 0.83849 1.00000
  O2 O 0.00000 0.50000 0.83849 1.00000
  O3 O 0.00000 0.50000 0.16151 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.50000 0.00000 0.16151 1.00000
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