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Ce2TcPdN5

Alexandria ALEX

Alex-ID: agm005163003 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ce2TcPdN5
Alex-ID
agm005163003
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
225.02
ų
晶胞参数 a
3.3925
Å
晶胞参数 b
6.7030
Å
晶胞参数 c
10.2285
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.66
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2TcPdN5
Ce
4.00 · 22.2%
Tc
2.00 · 11.1%
Pd
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2562
eV/atom
形成能
-0.7143
eV/atom
校正后总能量
-147.2352
eV
原始总能量
-147.2352
eV

电子结构

间接带隙
0.1632
eV
直接带隙
0.3308
eV
费米能级态密度
3.9128
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

TcPdN2 Ce3TcN6 N2 Pd

计算时间

2023-01-16 23:32:35.919926

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: agm005163003).

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 agm005163003
data_agm005163003
_cell_length_a     3.39248
_cell_length_b     6.70298
_cell_length_c     10.22853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.65853
_cell_volume       225.02324
_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
  Ce1 Ce 0.84763 0.69526 0.81097 1.00000
  Ce2 Ce 0.10232 0.20464 0.68468 1.00000
  Ce3 Ce 0.15237 0.30474 0.31097 1.00000
  Ce4 Ce 0.89768 0.79536 0.18468 1.00000
  Tc1 Tc 0.79677 0.59353 0.53045 1.00000
  Tc2 Tc 0.20323 0.40647 0.03045 1.00000
  Pd1 Pd 0.52711 0.05422 0.94630 1.00000
  Pd2 Pd 0.47289 0.94578 0.44630 1.00000
  N1 N 0.36593 0.73186 0.99712 1.00000
  N2 N 0.68084 0.36168 0.87676 1.00000
  N3 N 0.48363 0.96726 0.75643 1.00000
  N4 N 0.27580 0.55160 0.64790 1.00000
  N5 N 0.93386 0.86773 0.57337 1.00000
  N6 N 0.63407 0.26814 0.49712 1.00000
  N7 N 0.31916 0.63832 0.37676 1.00000
  N8 N 0.51637 0.03274 0.25643 1.00000
  N9 N 0.72420 0.44840 0.14790 1.00000
  N10 N 0.06614 0.13227 0.07337 1.00000
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