导航

HEAS Data Platform · 材料科学计算数据库

NdMoO4

Alexandria ALEX

Alex-ID: agm002301351 · 空间群: C2/c (#15)

基础信息

化学式
NdMoO4
Alex-ID
agm002301351
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
162.69
ų
晶胞参数 a
5.1781
Å
晶胞参数 b
5.5292
Å
晶胞参数 c
6.9672
Å
α 角
115.88
°
β 角
114.46
°
γ 角
83.86
°

组成

元素组成(原子分数)
组成信息
化学式
NdMoO4
Mo
2.00 · 16.7%
Nd
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-2.9024
eV/atom
校正后总能量
-105.7017
eV
原始总能量
-93.0213
eV

电子结构

间接带隙
0.9555
eV
直接带隙
1.2405
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABC4_34_spg15

分解产物

Nd2MoO6 Nd2(MoO4)3 Nd2Mo2O7

计算时间

2018-12-22 01:06:20

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: agm002301351).

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 agm002301351
data_agm002301351
_cell_length_a     5.17808
_cell_length_b     5.52919
_cell_length_c     6.96718
_cell_angle_alpha  115.88500
_cell_angle_beta   114.46168
_cell_angle_gamma  83.85747
_cell_volume       162.68839
_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
  Mo1 Mo 0.84610 0.59607 0.69217 1.00000
  Mo2 Mo 0.15391 0.40393 0.30784 1.00000
  Nd1 Nd 0.38274 0.13271 0.76545 1.00000
  Nd2 Nd 0.61726 0.86729 0.23457 1.00000
  O1 O 0.20175 0.56311 0.90787 1.00000
  O2 O 0.43594 0.70139 0.43364 1.00000
  O3 O 0.99769 0.23223 0.43363 1.00000
  O4 O 0.70617 0.84472 0.90789 1.00000
  O5 O 0.29379 0.15526 0.09211 1.00000
  O6 O 0.00231 0.76776 0.56637 1.00000
  O7 O 0.79828 0.43690 0.09212 1.00000
  O8 O 0.56406 0.29861 0.56636 1.00000
获取直接链接