La2HoNbO7

Alexandria ALEX

Alex-ID: agm021754005 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

La2HoNbO7

Alex-ID

agm021754005

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

326.14

Å³

晶胞参数 a

7.7263

晶胞参数 b

7.7263

晶胞参数 c

7.7263

α 角

120.58

β 角

119.41

γ 角

90.02

组成

元素组成（原子分数）

组成信息

化学式

La2HoNbO7

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0084

eV/atom

形成能

-3.7479

eV/atom

校正后总能量

-200.8746

原始总能量

-191.0425

电子结构

间接带隙

2.7051

直接带隙

2.7217

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D7_341_spg74

分解产物

LaNbO4 La3NbO7 Ho2O3

计算时间

2025-02-28 04:10:01

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: agm021754005).

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 agm021754005
data_agm021754005
_cell_length_a     7.72632
_cell_length_b     7.72632
_cell_length_c     7.72632
_cell_angle_alpha  120.57605
_cell_angle_beta   119.40695
_cell_angle_gamma  90.01770
_cell_volume       326.13842
_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
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.20089 0.45089 0.75000 1.00000
  O2 O 0.60708 0.85708 0.75000 1.00000
  O3 O 0.14859 0.43057 0.33034 1.00000
  O4 O 0.60024 0.81826 0.16966 1.00000
  O5 O 0.14859 0.81826 0.71802 1.00000
  O6 O 0.60024 0.43057 0.78198 1.00000
  O7 O 0.79911 0.54911 0.25000 1.00000
  O8 O 0.39292 0.14292 0.25000 1.00000
  O9 O 0.85141 0.56943 0.66966 1.00000
  O10 O 0.39976 0.18174 0.83034 1.00000
  O11 O 0.85141 0.18174 0.28198 1.00000
  O12 O 0.39976 0.56943 0.21802 1.00000
  O13 O 0.11964 0.86964 0.25000 1.00000
  O14 O 0.88036 0.13036 0.75000 1.00000

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