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Na5Nd4Ge4O16F

Alexandria ALEX

Alex-ID: agm003239441 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
Na5Nd4Ge4O16F
Alex-ID
agm003239441
元素数
5
位点数
30
空间群
I-4 (#82)
晶系
tetragonal
体积
425.00
ų
晶胞参数 a
9.0715
Å
晶胞参数 b
9.0715
Å
晶胞参数 c
9.0715
Å
α 角
95.74
°
β 角
95.74
°
γ 角
143.12
°

组成

元素组成（原子分数）
组成信息
化学式
Na5Nd4Ge4O16F
Na
5.00 · 16.7%
Nd
4.00 · 13.3%
Ge
4.00 · 13.3%
O
16.00 · 53.3%
F
1.00 · 3.3%

能量与稳定性

凸包上方能量
0.0225
eV/atom
形成能
-2.7985
eV/atom
校正后总能量
-208.8614
eV
原始总能量
-197.6248
eV

电子结构

间接带隙
3.7324
eV
直接带隙
3.7324
eV
费米能级态密度
0.0000
总磁矩
-0.1834
μB

其他信息

原型 ID

AB4C4D5E16_0_spg82

分解产物

NaF NaNdGeO4

计算时间

2021-12-23 22:47:09.262042

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: agm003239441).

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 agm003239441
data_agm003239441
_cell_length_a     9.07148
_cell_length_b     9.07148
_cell_length_c     9.07148
_cell_angle_alpha  95.74210
_cell_angle_beta   95.74210
_cell_angle_gamma  143.12040
_cell_volume       425.00343
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.86988 0.38758 0.30802 1.00000
  Na3 Na 0.07956 0.56186 0.69198 1.00000
  Na4 Na 0.43814 0.13012 0.51770 1.00000
  Na5 Na 0.61242 0.92044 0.48230 1.00000
  Nd1 Nd 0.29276 0.35973 0.70339 1.00000
  Nd2 Nd 0.65635 0.58938 0.29661 1.00000
  Nd3 Nd 0.41062 0.70724 0.06697 1.00000
  Nd4 Nd 0.64027 0.34365 0.93303 1.00000
  Ge1 Ge 0.74058 0.09166 0.85445 1.00000
  Ge2 Ge 0.23721 0.88612 0.14555 1.00000
  Ge3 Ge 0.11388 0.25942 0.35109 1.00000
  Ge4 Ge 0.90834 0.76279 0.64891 1.00000
  O1 O 0.05087 0.27113 0.87339 1.00000
  O2 O 0.39774 0.17748 0.12661 1.00000
  O3 O 0.82252 0.94913 0.22026 1.00000
  O4 O 0.72887 0.60226 0.77974 1.00000
  O5 O 0.64737 0.14679 0.71606 1.00000
  O6 O 0.43073 0.93131 0.28394 1.00000
  O7 O 0.06869 0.35263 0.49943 1.00000
  O8 O 0.85321 0.56927 0.50057 1.00000
  O9 O 0.50883 0.75890 0.82015 1.00000
  O10 O 0.93875 0.68869 0.17985 1.00000
  O11 O 0.31131 0.49117 0.25006 1.00000
  O12 O 0.24110 0.06125 0.74994 1.00000
  O13 O 0.71285 0.15955 0.03432 1.00000
  O14 O 0.12523 0.67853 0.96568 1.00000
  O15 O 0.32147 0.28715 0.44670 1.00000
  O16 O 0.84045 0.87477 0.55330 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
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