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PrNd2Tm5

Alexandria ALEX

Alex-ID: agm017229648 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
PrNd2Tm5
Alex-ID
agm017229648
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
1,018.62
ų
晶胞参数 a
7.1561
Å
晶胞参数 b
11.5050
Å
晶胞参数 c
12.3723
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrNd2Tm5
Pr
4.00 · 12.5%
Nd
8.00 · 25.0%
Tm
20.00 · 62.5%

能量与稳定性

凸包上方能量
0.0109
eV/atom
形成能
0.0079
eV/atom
校正后总能量
-146.4930
eV
原始总能量
-146.4930
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
42.9646
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_2174_spg14

分解产物

Pr(NdTm3)2 NdTm2 Pr

计算时间

2025-03-23 07:14:06

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: agm017229648).

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 agm017229648
data_agm017229648
_cell_length_a     7.15606
_cell_length_b     11.50501
_cell_length_c     12.37229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1018.61665
_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 0.00000 0.50080 0.74753 1.00000
  Pr2 Pr 0.00000 0.49920 0.25247 1.00000
  Pr3 Pr 0.00000 0.99920 0.24753 1.00000
  Pr4 Pr 0.00000 0.00080 0.75247 1.00000
  Nd1 Nd 0.50000 0.00067 0.75254 1.00000
  Nd2 Nd 0.50000 0.99933 0.24746 1.00000
  Nd3 Nd 0.50000 0.49933 0.25254 1.00000
  Nd4 Nd 0.50000 0.50067 0.74746 1.00000
  Nd5 Nd 0.25036 0.00000 0.50000 1.00000
  Nd6 Nd 0.74964 0.50000 0.00000 1.00000
  Nd7 Nd 0.74964 0.00000 0.50000 1.00000
  Nd8 Nd 0.25036 0.50000 0.00000 1.00000
  Tm1 Tm 0.25045 0.25080 0.66643 1.00000
  Tm2 Tm 0.25045 0.74920 0.33357 1.00000
  Tm3 Tm 0.74955 0.24920 0.16643 1.00000
  Tm4 Tm 0.74955 0.75080 0.83357 1.00000
  Tm5 Tm 0.74955 0.74920 0.33357 1.00000
  Tm6 Tm 0.74955 0.25080 0.66643 1.00000
  Tm7 Tm 0.25045 0.75080 0.83357 1.00000
  Tm8 Tm 0.25045 0.24920 0.16643 1.00000
  Tm9 Tm 0.00000 0.24875 0.91678 1.00000
  Tm10 Tm 0.00000 0.75125 0.08322 1.00000
  Tm11 Tm 0.00000 0.25125 0.41678 1.00000
  Tm12 Tm 0.00000 0.74875 0.58322 1.00000
  Tm13 Tm 0.50000 0.24863 0.91659 1.00000
  Tm14 Tm 0.50000 0.75137 0.08341 1.00000
  Tm15 Tm 0.50000 0.25137 0.41659 1.00000
  Tm16 Tm 0.50000 0.74863 0.58341 1.00000
  Tm17 Tm 0.25033 0.00000 0.00000 1.00000
  Tm18 Tm 0.74967 0.50000 0.50000 1.00000
  Tm19 Tm 0.74967 0.00000 0.00000 1.00000
  Tm20 Tm 0.25033 0.50000 0.50000 1.00000
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