Nd2Fe3Sb3O14

Alexandria ALEX

Alex-ID: agm009309963 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd2Fe3Sb3O14

Alex-ID

agm009309963

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

281.40

Å³

晶胞参数 a

7.2699

晶胞参数 b

7.2699

晶胞参数 c

7.4288

α 角

60.63

β 角

60.63

γ 角

60.55

组成

元素组成（原子分数）

组成信息

化学式

Nd2Fe3Sb3O14

2.00 · 9.1%

3.00 · 13.6%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0247

eV/atom

形成能

-2.3393

eV/atom

校正后总能量

-168.1788

原始总能量

-150.1478

电子结构

间接带隙

1.3916

直接带隙

1.3916

费米能级态密度

-0.0005

总磁矩

13.0036

μB

其他信息

原型 ID

A2B3C3D14_13_spg12

分解产物

Nd2FeSbO7 Fe(SbO3)2 Fe2O3 Fe(SbO2)2

计算时间

2024-04-08 13:38:42

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: agm009309963).

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 agm009309963
data_agm009309963
_cell_length_a     7.26990
_cell_length_b     7.26990
_cell_length_c     7.42881
_cell_angle_alpha  60.62980
_cell_angle_beta   60.62980
_cell_angle_gamma  60.54729
_cell_volume       281.40237
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.85634 0.85634 0.89049 1.00000
  O2 O 0.14366 0.14366 0.10951 1.00000
  O3 O 0.57604 0.57604 0.16997 1.00000
  O4 O 0.16893 0.16893 0.58698 1.00000
  O5 O 0.17029 0.58595 0.56500 1.00000
  O6 O 0.58057 0.16788 0.17377 1.00000
  O7 O 0.16788 0.58057 0.17377 1.00000
  O8 O 0.58595 0.17029 0.56500 1.00000
  O9 O 0.42396 0.42396 0.83003 1.00000
  O10 O 0.83107 0.83107 0.41302 1.00000
  O11 O 0.82971 0.41405 0.43500 1.00000
  O12 O 0.41943 0.83212 0.82623 1.00000
  O13 O 0.83212 0.41943 0.82623 1.00000
  O14 O 0.41405 0.82971 0.43500 1.00000

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