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Pa2TaTiN5

Alexandria ALEX

Alex-ID: agm005149968 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pa2TaTiN5
Alex-ID
agm005149968
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
221.33
ų
晶胞参数 a
3.2897
Å
晶胞参数 b
6.7929
Å
晶胞参数 c
10.2082
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.01
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2TaTiN5
Pa
4.00 · 22.2%
Ta
2.00 · 11.1%
Ti
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1293
eV/atom
形成能
-1.6787
eV/atom
校正后总能量
-187.2307
eV
原始总能量
-187.2307
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0225
eV
费米能级态密度
11.2910
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

TaN Pa2N3 TiN

计算时间

2023-01-16 23:58:08.457539

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: agm005149968).

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 agm005149968
data_agm005149968
_cell_length_a     3.28965
_cell_length_b     6.79294
_cell_length_c     10.20821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.01273
_cell_volume       221.32845
_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
  Pa1 Pa 0.85425 0.70850 0.79702 1.00000
  Pa2 Pa 0.10454 0.20909 0.68282 1.00000
  Pa3 Pa 0.14575 0.29150 0.29702 1.00000
  Pa4 Pa 0.89546 0.79091 0.18282 1.00000
  Ta1 Ta 0.78819 0.57638 0.50710 1.00000
  Ta2 Ta 0.21181 0.42362 0.00710 1.00000
  Ti1 Ti 0.52884 0.05769 0.96428 1.00000
  Ti2 Ti 0.47116 0.94231 0.46428 1.00000
  N1 N 0.37220 0.74440 0.00254 1.00000
  N2 N 0.67930 0.35859 0.87116 1.00000
  N3 N 0.48671 0.97341 0.77646 1.00000
  N4 N 0.27879 0.55758 0.65548 1.00000
  N5 N 0.94454 0.88909 0.56712 1.00000
  N6 N 0.62780 0.25560 0.50254 1.00000
  N7 N 0.32070 0.64141 0.37116 1.00000
  N8 N 0.51329 0.02659 0.27646 1.00000
  N9 N 0.72121 0.44242 0.15548 1.00000
  N10 N 0.05546 0.11091 0.06712 1.00000
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