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Nd2Tm5Pb4

Alexandria ALEX

Alex-ID: agm003363705 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd2Tm5Pb4
Alex-ID
agm003363705
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
339.00
ų
晶胞参数 a
3.4967
Å
晶胞参数 b
7.9184
Å
晶胞参数 c
15.3733
Å
α 角
53.56
°
β 角
96.53
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Tm5Pb4
Nd
2.00 · 18.2%
Tm
5.00 · 45.5%
Pb
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.3715
eV/atom
形成能
-0.1289
eV/atom
校正后总能量
-48.1532
eV
原始总能量
-48.1532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.1051
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_438_spg12

分解产物

Nd3Tm2Pb3 Tm5Pb3 Tm

计算时间

2022-02-05 11:53:28.555351

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: agm003363705).

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 agm003363705
data_agm003363705
_cell_length_a     3.49669
_cell_length_b     7.91835
_cell_length_c     15.37332
_cell_angle_alpha  53.56118
_cell_angle_beta   96.53014
_cell_angle_gamma  90.00000
_cell_volume       338.99817
_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 0.22549 0.74488 0.45098 1.00000
  Nd2 Nd 0.77451 0.25512 0.54902 1.00000
  Tm1 Tm 0.08742 0.09169 0.17483 1.00000
  Tm2 Tm 0.91258 0.90831 0.82517 1.00000
  Tm3 Tm 0.16883 0.27439 0.33765 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.83117 0.72561 0.66235 1.00000
  Pb1 Pb 0.63934 0.67325 0.27869 1.00000
  Pb2 Pb 0.03965 0.57098 0.07930 1.00000
  Pb3 Pb 0.36066 0.32675 0.72131 1.00000
  Pb4 Pb 0.96035 0.42902 0.92070 1.00000
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