Nd3Ga5SiO14

Alexandria ALEX

Alex-ID: agm005266753 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

Nd3Ga5SiO14

Alex-ID

agm005266753

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

294.72

Å³

晶胞参数 a

8.1704

晶胞参数 b

8.1704

晶胞参数 c

5.0979

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Nd3Ga5SiO14

3.00 · 13.0%

5.00 · 21.7%

1.00 · 4.3%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0204

eV/atom

形成能

-2.9414

eV/atom

校正后总能量

-171.9538

原始总能量

-162.1218

电子结构

间接带隙

3.5594

直接带隙

3.5594

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5D14_2_spg150

分解产物

Nd3Ga5O12 Ga2O3 Nd2Si2O7

计算时间

2023-05-09 10:35:34.410250

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: agm005266753).

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 agm005266753
data_agm005266753
_cell_length_a     8.17043
_cell_length_b     8.17043
_cell_length_c     5.09792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       294.72310
_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 0.75077 0.08585 0.02241 1.00000
  Nd2 Nd 0.33508 0.24923 0.02241 1.00000
  Nd3 Nd 0.91415 0.66492 0.02241 1.00000
  Ga1 Ga 0.09892 0.43110 0.51848 1.00000
  Ga2 Ga 0.33218 0.90108 0.51848 1.00000
  Ga3 Ga 0.56890 0.66782 0.51848 1.00000
  Ga4 Ga 0.33333 0.66667 0.00525 1.00000
  Ga5 Ga 0.66667 0.33333 0.53305 1.00000
  Si1 Si 0.00000 0.00000 0.45856 1.00000
  O1 O 0.66667 0.33333 0.17327 1.00000
  O2 O 0.00000 0.00000 0.77790 1.00000
  O3 O 0.54840 0.83041 0.75083 1.00000
  O4 O 0.28200 0.45160 0.75083 1.00000
  O5 O 0.16959 0.71800 0.75083 1.00000
  O6 O 0.43771 0.53899 0.22460 1.00000
  O7 O 0.10128 0.56229 0.22460 1.00000
  O8 O 0.46101 0.89872 0.22460 1.00000
  O9 O 0.79939 0.84440 0.31416 1.00000
  O10 O 0.04501 0.20061 0.31416 1.00000
  O11 O 0.15560 0.95499 0.31416 1.00000
  O12 O 0.68632 0.54867 0.68683 1.00000
  O13 O 0.86234 0.31368 0.68683 1.00000
  O14 O 0.45133 0.13766 0.68683 1.00000

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