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Pa2CrRuN5

Alexandria ALEX

Alex-ID: agm005151981 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pa2CrRuN5
Alex-ID
agm005151981
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
210.71
ų
晶胞参数 a
3.2454
Å
晶胞参数 b
6.6499
Å
晶胞参数 c
10.0680
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.12
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2CrRuN5
Pa
4.00 · 22.2%
Cr
2.00 · 11.1%
Ru
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2049
eV/atom
形成能
-1.1309
eV/atom
校正后总能量
-175.6743
eV
原始总能量
-175.6743
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0341
eV
费米能级态密度
6.5531
总磁矩
3.8981
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

CrN2 CrN Pa7N12 Ru

计算时间

2023-01-16 18:05:05.057026

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: agm005151981).

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 agm005151981
data_agm005151981
_cell_length_a     3.24540
_cell_length_b     6.64985
_cell_length_c     10.06796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.12396
_cell_volume       210.71266
_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 0.84772 0.69545 0.80644 1.00000
  Pa2 Pa 0.09947 0.19894 0.67289 1.00000
  Pa3 Pa 0.15228 0.30455 0.30644 1.00000
  Pa4 Pa 0.90053 0.80106 0.17289 1.00000
  Cr1 Cr 0.79428 0.58856 0.51735 1.00000
  Cr2 Cr 0.20572 0.41144 0.01735 1.00000
  Ru1 Ru 0.53204 0.06408 0.95453 1.00000
  Ru2 Ru 0.46796 0.93592 0.45453 1.00000
  N1 N 0.36565 0.73131 0.99669 1.00000
  N2 N 0.68210 0.36419 0.87754 1.00000
  N3 N 0.48546 0.97093 0.76796 1.00000
  N4 N 0.27571 0.55141 0.65697 1.00000
  N5 N 0.93565 0.87129 0.57360 1.00000
  N6 N 0.63435 0.26869 0.49669 1.00000
  N7 N 0.31790 0.63581 0.37754 1.00000
  N8 N 0.51454 0.02907 0.26796 1.00000
  N9 N 0.72429 0.44859 0.15697 1.00000
  N10 N 0.06435 0.12871 0.07360 1.00000
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