NdTa(PN3)2

Alexandria ALEX

Alex-ID: agm014874079 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NdTa(PN3)2

Alex-ID

agm014874079

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

233.40

Å³

晶胞参数 a

6.7128

晶胞参数 b

6.7128

晶胞参数 c

5.3854

α 角

78.94

β 角

101.06

γ 角

95.09

组成

元素组成（原子分数）

组成信息

化学式

NdTa(PN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1779

eV/atom

校正后总能量

-173.8764

原始总能量

-173.8764

电子结构

间接带隙

2.0547

直接带隙

2.2447

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_307_spg15

分解产物

NdTa(PN3)2

计算时间

2025-01-05 20:23:22

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: agm014874079).

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 agm014874079
data_agm014874079
_cell_length_a     6.71276
_cell_length_b     6.71276
_cell_length_c     5.38538
_cell_angle_alpha  78.93722
_cell_angle_beta   101.06278
_cell_angle_gamma  95.08565
_cell_volume       233.39783
_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
  Nd1 Nd 0.17745 0.17745 0.75000 1.00000
  Nd2 Nd 0.82255 0.82255 0.25000 1.00000
  Ta1 Ta 0.60937 0.60937 0.75000 1.00000
  Ta2 Ta 0.39063 0.39063 0.25000 1.00000
  P1 P 0.87008 0.30215 0.22089 1.00000
  P2 P 0.30215 0.87008 0.27911 1.00000
  P3 P 0.12992 0.69785 0.77911 1.00000
  P4 P 0.69785 0.12992 0.72089 1.00000
  N1 N 0.61575 0.89407 0.79844 1.00000
  N2 N 0.89407 0.61575 0.70156 1.00000
  N3 N 0.38425 0.10593 0.20156 1.00000
  N4 N 0.10593 0.38425 0.29844 1.00000
  N5 N 0.86349 0.16958 0.98638 1.00000
  N6 N 0.16958 0.86349 0.51362 1.00000
  N7 N 0.13651 0.83042 0.01362 1.00000
  N8 N 0.83042 0.13651 0.48638 1.00000
  N9 N 0.53115 0.30471 0.63609 1.00000
  N10 N 0.30471 0.53115 0.86391 1.00000
  N11 N 0.46885 0.69529 0.36391 1.00000
  N12 N 0.69529 0.46885 0.13609 1.00000

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