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Ba(NaCa)2

Alexandria ALEX

Alex-ID: agm002935643 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba(NaCa)2
Alex-ID
agm002935643
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
233.09
ų
晶胞参数 a
4.9421
Å
晶胞参数 b
4.9421
Å
晶胞参数 c
10.1632
Å
α 角
75.93
°
β 角
75.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(NaCa)2
Na
2.00 · 40.0%
Ca
2.00 · 40.0%
Ba
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.1732
eV/atom
形成能
0.1651
eV/atom
校正后总能量
-7.7393
eV
原始总能量
-7.7393
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0515
eV
费米能级态密度
6.7348
总磁矩
0.0008
μB

其他信息

原型 ID

AB2C2_106_spg139

分解产物

BaNa Na Ca

计算时间

2017-06-16 12:56:32

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: agm002935643).

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 agm002935643
data_agm002935643
_cell_length_a     4.94208
_cell_length_b     4.94208
_cell_length_c     10.16316
_cell_angle_alpha  75.92822
_cell_angle_beta   75.92822
_cell_angle_gamma  90.00000
_cell_volume       233.09153
_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 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Ca1 Ca 0.39765 0.39765 0.20470 1.00000
  Ca2 Ca 0.60235 0.60235 0.79530 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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