Ca2TaN3

Alexandria ALEX

Alex-ID: agm003416596 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Ca2TaN3

Alex-ID

agm003416596

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

174.33

Å³

晶胞参数 a

5.7058

晶胞参数 b

5.8071

晶胞参数 c

5.8071

α 角

115.04

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

Ca2TaN3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0583

eV/atom

形成能

-1.4040

eV/atom

校正后总能量

-96.2761

原始总能量

-96.2761

电子结构

间接带隙

1.2224

直接带隙

1.2613

费米能级态密度

-0.0013

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_11_spg36

分解产物

Ca2TaN3

计算时间

2022-02-13 18:24:18.061759

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: agm003416596).

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 agm003416596
data_agm003416596
_cell_length_a     5.70580
_cell_length_b     5.80708
_cell_length_c     5.80708
_cell_angle_alpha  115.04148
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.32551
_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
  Ca1 Ca 0.71712 0.18859 0.51969 1.00000
  Ca2 Ca 0.21712 0.48031 0.81141 1.00000
  Ca3 Ca 0.21712 0.81141 0.48031 1.00000
  Ca4 Ca 0.71712 0.51969 0.18859 1.00000
  Ta1 Ta 0.77466 0.90050 0.90050 1.00000
  Ta2 Ta 0.27466 0.09950 0.09950 1.00000
  N1 N 0.49160 0.10962 0.82447 1.00000
  N2 N 0.99160 0.17553 0.89038 1.00000
  N3 N 0.37578 0.39062 0.39062 1.00000
  N4 N 0.87578 0.60938 0.60938 1.00000
  N5 N 0.99160 0.89038 0.17553 1.00000
  N6 N 0.49160 0.82447 0.10962 1.00000

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