Ba3NaMgSi4NiO14

Alexandria ALEX

Alex-ID: agm010379656 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba3NaMgSi4NiO14

Alex-ID

agm010379656

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

364.41

Å³

晶胞参数 a

5.5373

晶胞参数 b

8.1218

晶胞参数 c

8.1077

α 角

91.29

β 角

91.15

γ 角

90.92

组成

元素组成（原子分数）

组成信息

化学式

Ba3NaMgSi4NiO14

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

1.00 · 4.2%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0442

eV/atom

形成能

-2.9831

eV/atom

校正后总能量

-177.1670

原始总能量

-165.1709

电子结构

间接带隙

1.5083

直接带隙

1.5194

费米能级态密度

-0.0001

总磁矩

2.9920

μB

其他信息

原型 ID

ABCD3E4F14_3_spg1

分解产物

Ba2MgSi2O7 MgSiNiO4 BaSiO3 Na2SiO3 NaO4 NiO

计算时间

2024-05-15 02:13:26.170122

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: agm010379656).

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 agm010379656
data_agm010379656
_cell_length_a     5.53727
_cell_length_b     8.12178
_cell_length_c     8.10771
_cell_angle_alpha  91.28848
_cell_angle_beta   91.14853
_cell_angle_gamma  90.92038
_cell_volume       364.40876
_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
  Ba1 Ba 0.50696 0.16756 0.33949 1.00000
  Ba2 Ba 0.48519 0.65168 0.15779 1.00000
  Ba3 Ba 0.50919 0.83749 0.66740 1.00000
  Na1 Na 0.51331 0.33765 0.80178 1.00000
  Mg1 Mg 0.00571 0.49863 0.49964 1.00000
  Si1 Si 0.04297 0.14530 0.64769 1.00000
  Si2 Si 0.95532 0.35867 0.13247 1.00000
  Si3 Si 0.03792 0.86434 0.36329 1.00000
  Si4 Si 0.95699 0.63241 0.86077 1.00000
  Ni1 Ni 0.00268 0.99883 0.99993 1.00000
  O1 O 0.75186 0.14704 0.64919 1.00000
  O2 O 0.24467 0.35944 0.15005 1.00000
  O3 O 0.74686 0.86024 0.35631 1.00000
  O4 O 0.24723 0.64858 0.86316 1.00000
  O5 O 0.18672 0.31250 0.59420 1.00000
  O6 O 0.82723 0.17619 0.07893 1.00000
  O7 O 0.17745 0.69608 0.41585 1.00000
  O8 O 0.82600 0.80645 0.93298 1.00000
  O9 O 0.82072 0.58951 0.68442 1.00000
  O10 O 0.17190 0.92603 0.19012 1.00000
  O11 O 0.81634 0.41943 0.30065 1.00000
  O12 O 0.17452 0.07511 0.82127 1.00000
  O13 O 0.85456 0.48636 0.98686 1.00000
  O14 O 0.13768 0.00448 0.50576 1.00000

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