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NdHo2Pb3

Alexandria ALEX

Alex-ID: agm017369559 · 空间群: Imma (#74)

基础信息

化学式
NdHo2Pb3
Alex-ID
agm017369559
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
343.83
ų
晶胞参数 a
4.9897
Å
晶胞参数 b
8.9942
Å
晶胞参数 c
9.2297
Å
α 角
119.13
°
β 角
105.78
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
NdHo2Pb3
Nd
2.00 · 16.7%
Ho
4.00 · 33.3%
Pb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0895
eV/atom
形成能
-0.4405
eV/atom
校正后总能量
-55.3943
eV
原始总能量
-55.3943
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
11.6319
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C3_2573_spg12

分解产物

HoPb Nd2Ho3Pb4 Nd2Pb5

计算时间

2025-04-14 04:33:24

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: agm017369559).

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 agm017369559
data_agm017369559
_cell_length_a     4.98974
_cell_length_b     8.99421
_cell_length_c     9.22971
_cell_angle_alpha  119.13161
_cell_angle_beta   105.77985
_cell_angle_gamma  90.00925
_cell_volume       343.82884
_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
  Nd1 Nd 0.33520 0.58511 0.16987 1.00000
  Nd2 Nd 0.66480 0.41489 0.83013 1.00000
  Ho1 Ho 0.66582 0.91562 0.83133 1.00000
  Ho2 Ho 0.99859 0.24876 0.49797 1.00000
  Ho3 Ho 0.33418 0.08438 0.16867 1.00000
  Ho4 Ho 0.00141 0.75124 0.50203 1.00000
  Pb1 Pb 0.16512 0.15943 0.83062 1.00000
  Pb2 Pb 0.83511 0.32932 0.16998 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.83488 0.84057 0.16938 1.00000
  Pb5 Pb 0.50000 0.00000 0.50000 1.00000
  Pb6 Pb 0.16489 0.67068 0.83002 1.00000
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