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NaAcB12

Alexandria ALEX

Alex-ID: agm024110408 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
NaAcB12
Alex-ID
agm024110408
元素数
3
位点数
14
空间群
P4/mmm (#123)
晶系
tetragonal
体积
147.66
ų
晶胞参数 a
4.2011
Å
晶胞参数 b
4.2011
Å
晶胞参数 c
8.3659
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
NaAcB12
Na
1.00 · 7.1%
Ac
1.00 · 7.1%
B
12.00 · 85.7%

能量与稳定性

凸包上方能量
0.0097
eV/atom
形成能
-0.3504
eV/atom
校正后总能量
-90.4622
eV
原始总能量
-90.4622
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0478
eV
费米能级态密度
1.2713
总磁矩
0.0000
μB

其他信息

原型 ID

ABC12_3_spg123

分解产物

NaAcB12

计算时间

2024-10-26 09:11:37.415812

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: agm024110408).

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 agm024110408
data_agm024110408
_cell_length_a     4.20114
_cell_length_b     4.20114
_cell_length_c     8.36593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.65528
_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 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  B1 B 0.20319 0.50000 0.25095 1.00000
  B2 B 0.20319 0.50000 0.74905 1.00000
  B3 B 0.50000 0.50000 0.39931 1.00000
  B4 B 0.50000 0.50000 0.89830 1.00000
  B5 B 0.50000 0.20319 0.25095 1.00000
  B6 B 0.50000 0.20319 0.74905 1.00000
  B7 B 0.50000 0.50000 0.10170 1.00000
  B8 B 0.50000 0.50000 0.60069 1.00000
  B9 B 0.50000 0.79681 0.25095 1.00000
  B10 B 0.50000 0.79681 0.74905 1.00000
  B11 B 0.79681 0.50000 0.25095 1.00000
  B12 B 0.79681 0.50000 0.74905 1.00000
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