NaTaN2

Alexandria ALEX

Alex-ID: agm079030004 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

NaTaN2

Alex-ID

agm079030004

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

256.20

Å³

晶胞参数 a

5.6599

晶胞参数 b

5.9997

晶胞参数 c

7.5448

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

NaTaN2

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1156

eV/atom

校正后总能量

-134.1567

原始总能量

-134.1567

电子结构

间接带隙

2.8160

直接带隙

3.0198

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_123_spg33

分解产物

NaTaN2

计算时间

2025-01-09 18:47:29

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: agm079030004).

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

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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 agm079030004
data_agm079030004
_cell_length_a     5.65987
_cell_length_b     5.99972
_cell_length_c     7.54477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.20264
_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 0.76446 0.07432 0.62164 1.00000
  Na2 Na 0.26446 0.92568 0.37836 1.00000
  Na3 Na 0.26446 0.42568 0.12164 1.00000
  Na4 Na 0.76446 0.57432 0.87836 1.00000
  Ta1 Ta 0.24962 0.93395 0.87407 1.00000
  Ta2 Ta 0.74962 0.06605 0.12593 1.00000
  Ta3 Ta 0.74962 0.56605 0.37407 1.00000
  Ta4 Ta 0.24962 0.43395 0.62593 1.00000
  N1 N 0.91184 0.95869 0.91481 1.00000
  N2 N 0.91184 0.45869 0.58519 1.00000
  N3 N 0.41184 0.54131 0.41481 1.00000
  N4 N 0.41184 0.04131 0.08519 1.00000
  N5 N 0.32442 0.11964 0.66852 1.00000
  N6 N 0.82442 0.88036 0.33148 1.00000
  N7 N 0.82442 0.38036 0.16852 1.00000
  N8 N 0.32442 0.61964 0.83148 1.00000

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