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Pr4Nd3Tm4

Alexandria ALEX

Alex-ID: agm005697928 · 空间群: Immm (#71)

基础信息

化学式
Pr4Nd3Tm4
Alex-ID
agm005697928
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
369.49
ų
晶胞参数 a
3.6387
Å
晶胞参数 b
5.1082
Å
晶胞参数 c
20.1245
Å
α 角
97.28
°
β 角
95.19
°
γ 角
90.03
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4Nd3Tm4
Pr
4.00 · 36.4%
Nd
3.00 · 27.3%
Tm
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
0.0233
eV/atom
校正后总能量
-51.0829
eV
原始总能量
-51.0829
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
14.9993
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

PrNd2 NdTm2 Pr

计算时间

2023-06-29 22:15:20.288685

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: agm005697928).

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 agm005697928
data_agm005697928
_cell_length_a     3.63872
_cell_length_b     5.10818
_cell_length_c     20.12453
_cell_angle_alpha  97.27706
_cell_angle_beta   95.19422
_cell_angle_gamma  90.03460
_cell_volume       369.49463
_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
  Pr1 Pr 0.54669 0.54626 0.09296 1.00000
  Pr2 Pr 0.45333 0.45377 0.90705 1.00000
  Pr3 Pr 0.81671 0.81700 0.63327 1.00000
  Pr4 Pr 0.18323 0.18302 0.36672 1.00000
  Nd1 Nd 0.63689 0.63665 0.27388 1.00000
  Nd2 Nd 0.36308 0.36337 0.72612 1.00000
  Nd3 Nd 0.00001 0.00002 0.00001 1.00000
  Tm1 Tm 0.09202 0.09170 0.18387 1.00000
  Tm2 Tm 0.27170 0.27183 0.54329 1.00000
  Tm3 Tm 0.72822 0.72819 0.45670 1.00000
  Tm4 Tm 0.90798 0.90833 0.81613 1.00000
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