Tb(PrNd4)3

Alexandria ALEX

Alex-ID: agm005865005 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

Tb(PrNd4)3

Alex-ID

agm005865005

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

1,137.71

Å³

晶胞参数 a

10.4559

晶胞参数 b

10.4559

晶胞参数 c

13.4476

α 角

67.12

β 角

67.12

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Tb(PrNd4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

能量与稳定性

凸包上方能量

0.1547

eV/atom

形成能

0.1538

eV/atom

校正后总能量

-147.5823

原始总能量

-147.5823

电子结构

间接带隙

0.0000

直接带隙

0.0101

费米能级态密度

46.1810

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C12_211_spg161

分解产物

PrNd2 Tb4PrNd3 Nd

计算时间

2023-07-28 12:06:15.171790

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: agm005865005).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005865005
data_agm005865005
_cell_length_a     10.45592
_cell_length_b     10.45592
_cell_length_c     13.44761
_cell_angle_alpha  67.12232
_cell_angle_beta   67.12231
_cell_angle_gamma  60.00000
_cell_volume       1137.71421
_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 0.01944 0.01944 0.94168 1.00000
  Tb2 Tb 0.51944 0.51944 0.44168 1.00000
  Pr1 Pr 0.71565 0.43855 0.94611 1.00000
  Pr2 Pr 0.21565 0.39969 0.44611 1.00000
  Pr3 Pr 0.93855 0.21565 0.44611 1.00000
  Pr4 Pr 0.43855 0.89969 0.94611 1.00000
  Pr5 Pr 0.89969 0.71565 0.94611 1.00000
  Pr6 Pr 0.39969 0.93855 0.44611 1.00000
  Nd1 Nd 0.02957 0.06608 0.18478 1.00000
  Nd2 Nd 0.24159 0.16866 0.70339 1.00000
  Nd3 Nd 0.09192 0.80739 0.43683 1.00000
  Nd4 Nd 0.92026 0.55634 0.68582 1.00000
  Nd5 Nd 0.42026 0.33758 0.18582 1.00000
  Nd6 Nd 0.59192 0.16385 0.93683 1.00000
  Nd7 Nd 0.74159 0.38636 0.20339 1.00000
  Nd8 Nd 0.80739 0.66385 0.43683 1.00000
  Nd9 Nd 0.52957 0.21956 0.68478 1.00000
  Nd10 Nd 0.88636 0.24159 0.70339 1.00000
  Nd11 Nd 0.05634 0.42026 0.18582 1.00000
  Nd12 Nd 0.21956 0.56608 0.68478 1.00000
  Nd13 Nd 0.16385 0.30739 0.93683 1.00000
  Nd14 Nd 0.71956 0.02957 0.18478 1.00000
  Nd15 Nd 0.55634 0.83758 0.68582 1.00000
  Nd16 Nd 0.38636 0.66866 0.20339 1.00000
  Nd17 Nd 0.66866 0.74159 0.20339 1.00000
  Nd18 Nd 0.30739 0.59192 0.93683 1.00000
  Nd19 Nd 0.56608 0.52957 0.68478 1.00000
  Nd20 Nd 0.83758 0.92026 0.68582 1.00000
  Nd21 Nd 0.33758 0.05634 0.18582 1.00000
  Nd22 Nd 0.06608 0.71956 0.18478 1.00000
  Nd23 Nd 0.16866 0.88636 0.70339 1.00000
  Nd24 Nd 0.66385 0.09192 0.43683 1.00000

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