Nd10Sb8Pd3O10

Alexandria ALEX

Alex-ID: agm017407738 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Nd10Sb8Pd3O10

Alex-ID

agm017407738

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

686.76

Å³

晶胞参数 a

10.1758

晶胞参数 b

10.1758

晶胞参数 c

10.1758

α 角

124.57

β 角

124.57

γ 角

82.26

组成

元素组成（原子分数）

组成信息

化学式

Nd10Sb8Pd3O10

10.00 · 32.3%

8.00 · 25.8%

3.00 · 9.7%

10.00 · 32.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4135

eV/atom

校正后总能量

-220.6804

原始总能量

-213.6575

电子结构

间接带隙

0.0000

直接带隙

0.0092

费米能级态密度

4.3793

总磁矩

0.0000

μB

其他信息

原型 ID

A3B8C10D10_0_spg87

分解产物

Nd10Sb8Pd3O10

计算时间

2024-12-22 14:35:21

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: agm017407738).

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 agm017407738
data_agm017407738
_cell_length_a     10.17582
_cell_length_b     10.17582
_cell_length_c     10.17582
_cell_angle_alpha  124.56510
_cell_angle_beta   124.56510
_cell_angle_gamma  82.25963
_cell_volume       686.76055
_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 0.67523 0.67523 0.00000 1.00000
  Nd2 Nd 0.32477 0.32477 0.00000 1.00000
  Nd3 Nd 0.08007 0.47681 0.19833 1.00000
  Nd4 Nd 0.27849 0.88174 0.80167 1.00000
  Nd5 Nd 0.88174 0.08007 0.60325 1.00000
  Nd6 Nd 0.47681 0.27849 0.39675 1.00000
  Nd7 Nd 0.91993 0.52319 0.80167 1.00000
  Nd8 Nd 0.72151 0.11826 0.19833 1.00000
  Nd9 Nd 0.11826 0.91993 0.39675 1.00000
  Nd10 Nd 0.52319 0.72151 0.60325 1.00000
  Sb1 Sb 0.11642 0.24915 0.36557 1.00000
  Sb2 Sb 0.88358 0.75085 0.63443 1.00000
  Sb3 Sb 0.75085 0.11642 0.86728 1.00000
  Sb4 Sb 0.24915 0.88358 0.13272 1.00000
  Sb5 Sb 0.42540 0.27154 0.69695 1.00000
  Sb6 Sb 0.57460 0.72846 0.30305 1.00000
  Sb7 Sb 0.72846 0.42540 0.15386 1.00000
  Sb8 Sb 0.27154 0.57460 0.84614 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  O1 O 0.84901 0.94686 0.29922 1.00000
  O2 O 0.64764 0.54979 0.70078 1.00000
  O3 O 0.54979 0.84901 0.90215 1.00000
  O4 O 0.94686 0.64764 0.09785 1.00000
  O5 O 0.15099 0.05314 0.70078 1.00000
  O6 O 0.35236 0.45021 0.29922 1.00000
  O7 O 0.45021 0.15099 0.09785 1.00000
  O8 O 0.05314 0.35236 0.90215 1.00000
  O9 O 0.25000 0.75000 0.50000 1.00000
  O10 O 0.75000 0.25000 0.50000 1.00000

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