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NaMg14SiO16

Alexandria ALEX

Alex-ID: agm005249983 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式
NaMg14SiO16
Alex-ID
agm005249983
元素数
4
位点数
32
空间群
Pmmm (#47)
晶系
orthorhombic
体积
313.53
ų
晶胞参数 a
8.5783
Å
晶胞参数 b
8.4890
Å
晶胞参数 c
4.3055
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaMg14SiO16
Na
1.00 · 3.1%
Mg
14.00 · 43.8%
Si
1.00 · 3.1%
O
16.00 · 50.0%

能量与稳定性

凸包上方能量
0.1337
eV/atom
形成能
-2.8793
eV/atom
校正后总能量
-200.5348
eV
原始总能量
-189.2982
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
2.6862
总磁矩
0.0012
μB

其他信息

原型 ID

ABC14D16_0_spg47

分解产物

Na2MgSiO4 Mg2SiO4 MgO Si

计算时间

2024-10-06 23:22:55

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: agm005249983).

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 agm005249983
data_agm005249983
_cell_length_a     8.57830
_cell_length_b     8.48895
_cell_length_c     4.30555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.53341
_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 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.25603 0.50000 1.00000
  Mg4 Mg 0.00000 0.74397 0.50000 1.00000
  Mg5 Mg 0.50000 0.25175 0.50000 1.00000
  Mg6 Mg 0.50000 0.74825 0.50000 1.00000
  Mg7 Mg 0.25082 0.00000 0.50000 1.00000
  Mg8 Mg 0.24759 0.50000 0.50000 1.00000
  Mg9 Mg 0.74918 0.00000 0.50000 1.00000
  Mg10 Mg 0.75241 0.50000 0.50000 1.00000
  Mg11 Mg 0.25237 0.25419 0.00000 1.00000
  Mg12 Mg 0.25237 0.74581 0.00000 1.00000
  Mg13 Mg 0.74763 0.25419 0.00000 1.00000
  Mg14 Mg 0.74763 0.74581 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  O1 O 0.24280 0.00000 0.00000 1.00000
  O2 O 0.26313 0.50000 0.00000 1.00000
  O3 O 0.75720 0.00000 0.00000 1.00000
  O4 O 0.73687 0.50000 0.00000 1.00000
  O5 O 0.24869 0.24825 0.50000 1.00000
  O6 O 0.24869 0.75175 0.50000 1.00000
  O7 O 0.75131 0.24825 0.50000 1.00000
  O8 O 0.75131 0.75175 0.50000 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.00000 0.22013 0.00000 1.00000
  O14 O 0.00000 0.77987 0.00000 1.00000
  O15 O 0.50000 0.24471 0.00000 1.00000
  O16 O 0.50000 0.75529 0.00000 1.00000
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