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LaPu3Tc2

Alexandria ALEX

Alex-ID: agm005689128 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LaPu3Tc2
Alex-ID
agm005689128
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
279.58
ų
晶胞参数 a
6.1187
Å
晶胞参数 b
6.7635
Å
晶胞参数 c
6.7635
Å
α 角
92.70
°
β 角
90.34
°
γ 角
90.34
°

组成

元素组成（原子分数）
组成信息
化学式
LaPu3Tc2
La
2.00 · 16.7%
Pu
6.00 · 50.0%
Tc
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1117
eV/atom
形成能
0.0845
eV/atom
校正后总能量
-136.2969
eV
原始总能量
-136.2969
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
34.8277
总磁矩
30.1842
μB

其他信息

原型 ID

AB2C3_73_spg63

分解产物

La2PuTc2 Tc Pu

计算时间

2023-08-25 08:53:44.873509

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: agm005689128).

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 agm005689128
data_agm005689128
_cell_length_a     6.11868
_cell_length_b     6.76353
_cell_length_c     6.76353
_cell_angle_alpha  92.70145
_cell_angle_beta   90.34492
_cell_angle_gamma  90.34491
_cell_volume       279.57935
_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
  La1 La 0.24940 0.40995 0.40995 1.00000
  La2 La 0.75060 0.59005 0.59005 1.00000
  Pu1 Pu 0.75009 0.42803 0.09320 1.00000
  Pu2 Pu 0.75009 0.09320 0.42803 1.00000
  Pu3 Pu 0.24990 0.57197 0.90680 1.00000
  Pu4 Pu 0.74925 0.92424 0.92424 1.00000
  Pu5 Pu 0.25075 0.07576 0.07576 1.00000
  Pu6 Pu 0.24990 0.90680 0.57197 1.00000
  Tc1 Tc 0.50000 0.78558 0.21442 1.00000
  Tc2 Tc 1.00000 0.78501 0.21499 1.00000
  Tc3 Tc 0.00000 0.21499 0.78501 1.00000
  Tc4 Tc 0.50000 0.21442 0.78558 1.00000
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