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PmTaNO2

Alexandria ALEX

Alex-ID: agm005014655 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PmTaNO2
Alex-ID
agm005014655
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
125.91
ų
晶胞参数 a
3.2277
Å
晶胞参数 b
5.3671
Å
晶胞参数 c
7.6210
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.50
°

组成

元素组成（原子分数）
组成信息
化学式
PmTaNO2
Pm
2.00 · 20.0%
Ta
2.00 · 20.0%
N
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2469
eV/atom
形成能
-2.6669
eV/atom
校正后总能量
-95.6132
eV
原始总能量
-92.8041
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1182
eV
费米能级态密度
1.3640
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1597_spg63

分解产物

Ta5N6 Pm(TaN2)2 Pm3TaO7 Pm2O3

计算时间

2022-07-04 18:43:26.632680

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: agm005014655).

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 agm005014655
data_agm005014655
_cell_length_a     3.22773
_cell_length_b     5.36711
_cell_length_c     7.62103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.49939
_cell_volume       125.91339
_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
  Pm1 Pm 0.25699 0.51397 0.75000 1.00000
  Pm2 Pm 0.74301 0.48603 0.25000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  N1 N 0.93325 0.86651 0.75000 1.00000
  N2 N 0.06675 0.13349 0.25000 1.00000
  O1 O 0.63485 0.26970 0.55504 1.00000
  O2 O 0.36515 0.73030 0.44496 1.00000
  O3 O 0.36515 0.73030 0.05504 1.00000
  O4 O 0.63485 0.26970 0.94496 1.00000
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