Np5(Tl2Pd)2

Alexandria ALEX

Alex-ID: agm012747682 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Np5(Tl2Pd)2

Alex-ID

agm012747682

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

539.51

Å³

晶胞参数 a

3.7057

晶胞参数 b

7.7571

晶胞参数 c

18.7684

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Np5(Tl2Pd)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.2757

eV/atom

形成能

0.1682

eV/atom

校正后总能量

-165.4080

原始总能量

-165.4080

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

75.2007

总磁矩

42.0669

μB

其他信息

原型 ID

A2B4C5_118_spg55

分解产物

Np Tl NpPd3

计算时间

2024-06-01 15:07:08.672686

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: agm012747682).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm012747682
data_agm012747682
_cell_length_a     3.70573
_cell_length_b     7.75705
_cell_length_c     18.76840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       539.50849
_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 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.29954 0.77901 1.00000
  Np4 Np 0.00000 0.70046 0.22099 1.00000
  Np5 Np 0.00000 0.20046 0.27901 1.00000
  Np6 Np 0.00000 0.79954 0.72099 1.00000
  Np7 Np 0.00000 0.18917 0.57305 1.00000
  Np8 Np 0.00000 0.81083 0.42695 1.00000
  Np9 Np 0.00000 0.31083 0.07305 1.00000
  Np10 Np 0.00000 0.68917 0.92695 1.00000
  Tl1 Tl 0.50000 0.16898 0.43032 1.00000
  Tl2 Tl 0.50000 0.83102 0.56968 1.00000
  Tl3 Tl 0.50000 0.33102 0.93032 1.00000
  Tl4 Tl 0.50000 0.66898 0.06968 1.00000
  Tl5 Tl 0.50000 0.02210 0.15230 1.00000
  Tl6 Tl 0.50000 0.97790 0.84770 1.00000
  Tl7 Tl 0.50000 0.47790 0.65230 1.00000
  Tl8 Tl 0.50000 0.52210 0.34770 1.00000
  Pd1 Pd 0.50000 0.08922 0.69048 1.00000
  Pd2 Pd 0.50000 0.91078 0.30952 1.00000
  Pd3 Pd 0.50000 0.41078 0.19048 1.00000
  Pd4 Pd 0.50000 0.58922 0.80952 1.00000

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