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Pu2TiHN3

Alexandria ALEX

Alex-ID: agm006736670 · 空间群: Immm (#71)

基础信息

化学式
Pu2TiHN3
Alex-ID
agm006736670
元素数
4
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
85.50
ų
晶胞参数 a
3.5422
Å
晶胞参数 b
3.8945
Å
晶胞参数 c
6.7333
Å
α 角
106.81
°
β 角
105.25
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2TiHN3
H
1.00 · 14.3%
N
3.00 · 42.9%
Ti
1.00 · 14.3%
Pu
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1056
eV/atom
形成能
-1.2953
eV/atom
校正后总能量
-72.7233
eV
原始总能量
-72.7233
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
14.1945
总磁矩
9.8421
μB

其他信息

原型 ID

ABC2D3_2_spg71

分解产物

PuHN PuN TiN

计算时间

2024-01-03 00:05:39.075659

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: agm006736670).

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 agm006736670
data_agm006736670
_cell_length_a     3.54223
_cell_length_b     3.89446
_cell_length_c     6.73334
_cell_angle_alpha  106.80960
_cell_angle_beta   105.25033
_cell_angle_gamma  90.00000
_cell_volume       85.49543
_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
  H1 H 0.50000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
  N2 N 0.16939 0.16939 0.33878 1.00000
  N3 N 0.83061 0.83061 0.66122 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.64838 0.64837 0.29675 1.00000
  Pu2 Pu 0.35162 0.35163 0.70325 1.00000
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