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PrNd5Tm12

Alexandria ALEX

Alex-ID: agm065971024 · 空间群: C2/m (#12)

基础信息

化学式
PrNd5Tm12
Alex-ID
agm065971024
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
570.48
ų
晶胞参数 a
6.2038
Å
晶胞参数 b
6.2038
Å
晶胞参数 c
17.2417
Å
α 角
86.58
°
β 角
93.42
°
γ 角
59.98
°

组成

元素组成(原子分数)
组成信息
化学式
PrNd5Tm12
Pr
1.00 · 5.6%
Nd
5.00 · 27.8%
Tm
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0027
eV/atom
形成能
-0.0006
eV/atom
校正后总能量
-82.3151
eV
原始总能量
-82.3151
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
24.1916
总磁矩
0.0005
μB

其他信息

原型 ID

AB5C12_18_spg12

分解产物

Pr(NdTm3)2 NdTm2

计算时间

2024-12-04 09:17:58

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: agm065971024).

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 agm065971024
data_agm065971024
_cell_length_a     6.20378
_cell_length_b     6.20378
_cell_length_c     17.24173
_cell_angle_alpha  86.57701
_cell_angle_beta   93.42299
_cell_angle_gamma  59.98470
_cell_volume       570.47573
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16664 0.16664 0.50000 1.00000
  Nd3 Nd 0.83336 0.83336 0.50000 1.00000
  Nd4 Nd 0.66666 0.66666 0.00000 1.00000
  Nd5 Nd 0.33334 0.33334 0.00000 1.00000
  Tm1 Tm 0.11044 0.88956 0.33088 1.00000
  Tm2 Tm 0.88956 0.11044 0.66912 1.00000
  Tm3 Tm 0.39049 0.60951 0.16927 1.00000
  Tm4 Tm 0.60951 0.39049 0.83073 1.00000
  Tm5 Tm 0.05690 0.27668 0.16927 1.00000
  Tm6 Tm 0.27668 0.05690 0.83073 1.00000
  Tm7 Tm 0.72332 0.94310 0.16927 1.00000
  Tm8 Tm 0.94310 0.72332 0.83073 1.00000
  Tm9 Tm 0.22286 0.44383 0.66909 1.00000
  Tm10 Tm 0.55617 0.77714 0.66909 1.00000
  Tm11 Tm 0.44383 0.22286 0.33091 1.00000
  Tm12 Tm 0.77714 0.55617 0.33091 1.00000
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