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Tb4Pr4Nd3

Alexandria ALEX

Alex-ID: agm005697996 · 空间群: Immm (#71)

基础信息

化学式
Tb4Pr4Nd3
Alex-ID
agm005697996
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
389.74
ų
晶胞参数 a
3.6394
Å
晶胞参数 b
9.5939
Å
晶胞参数 c
12.2844
Å
α 角
112.99
°
β 角
98.51
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Pr4Nd3
Tb
4.00 · 36.4%
Pr
4.00 · 36.4%
Nd
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1349
eV/atom
形成能
0.1309
eV/atom
校正后总能量
-50.5422
eV
原始总能量
-50.5422
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
16.0863
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_146_spg12

分解产物

Tb4PrNd3 Pr

计算时间

2023-07-02 01:38:02.847087

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: agm005697996).

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 agm005697996
data_agm005697996
_cell_length_a     3.63944
_cell_length_b     9.59390
_cell_length_c     12.28435
_cell_angle_alpha  112.98525
_cell_angle_beta   98.50834
_cell_angle_gamma  90.00000
_cell_volume       389.73877
_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
  Tb1 Tb 0.74018 0.24000 0.47999 1.00000
  Tb2 Tb 0.25982 0.76000 0.52001 1.00000
  Tb3 Tb 0.50000 0.81726 1.00000 1.00000
  Tb4 Tb 0.50000 0.18274 0.00000 1.00000
  Pr1 Pr 0.64605 0.46856 0.29212 1.00000
  Pr2 Pr 0.35395 0.17644 0.70788 1.00000
  Pr3 Pr 0.35395 0.53144 0.70788 1.00000
  Pr4 Pr 0.64605 0.82356 0.29212 1.00000
  Nd1 Nd 0.89234 0.89222 0.78445 1.00000
  Nd2 Nd 0.10766 0.10778 0.21555 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
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