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Np2Ti3Pd2

Alexandria ALEX

Alex-ID: agm010051960 · 空间群: C2/m (#12)

基础信息

化学式
Np2Ti3Pd2
Alex-ID
agm010051960
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
123.12
ų
晶胞参数 a
2.9183
Å
晶胞参数 b
6.5453
Å
晶胞参数 c
7.8344
Å
α 角
116.71
°
β 角
100.63
°
γ 角
102.93
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Ti3Pd2
Np
2.00 · 28.6%
Ti
3.00 · 42.9%
Pd
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2724
eV/atom
形成能
-0.0740
eV/atom
校正后总能量
-60.4698
eV
原始总能量
-60.4698
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
11.7513
总磁矩
4.9910
μB

其他信息

原型 ID

A2B2C3_21_spg12

分解产物

Ti3Pd5 Ti2Pd Np

计算时间

2024-03-08 13:09:19.254961

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: agm010051960).

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 agm010051960
data_agm010051960
_cell_length_a     2.91829
_cell_length_b     6.54533
_cell_length_c     7.83438
_cell_angle_alpha  116.70577
_cell_angle_beta   100.62930
_cell_angle_gamma  102.92801
_cell_volume       123.11614
_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
  Np1 Np 0.39507 0.46470 0.32680 1.00000
  Np2 Np 0.60493 0.53530 0.67320 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.74147 0.08583 0.39645 1.00000
  Ti3 Ti 0.25853 0.91417 0.60355 1.00000
  Pd1 Pd 0.07786 0.28210 0.87522 1.00000
  Pd2 Pd 0.92214 0.71790 0.12478 1.00000
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