导航

HEAS Data Platform · 材料科学计算数据库

PrNd(ThBi2)2

Alexandria ALEX

Alex-ID: agm044341812 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
PrNd(ThBi2)2
Alex-ID
agm044341812
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
554.70
ų
晶胞参数 a
9.2228
Å
晶胞参数 b
9.2228
Å
晶胞参数 c
9.2228
Å
α 角
120.00
°
β 角
120.01
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrNd(ThBi2)2
Pr
2.00 · 12.5%
Nd
2.00 · 12.5%
Th
4.00 · 25.0%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-0.7676
eV/atom
校正后总能量
-92.1308
eV
原始总能量
-92.1308
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
10.2785
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

NdThBi2 Pr3Nd(ThBi3)2 NdTh3Bi4

计算时间

2025-02-22 02:34:47

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: agm044341812).

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 agm044341812
data_agm044341812
_cell_length_a     9.22279
_cell_length_b     9.22279
_cell_length_c     9.22279
_cell_angle_alpha  119.99919
_cell_angle_beta   120.00587
_cell_angle_gamma  89.99562
_cell_volume       554.69618
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.75029 0.75213 0.50184 1.00000
  Bi2 Bi 0.75029 0.24845 0.99816 1.00000
  Bi3 Bi 0.24971 0.75155 0.00184 1.00000
  Bi4 Bi 0.24971 0.24787 0.49816 1.00000
  Bi5 Bi 0.74964 0.24911 0.50053 1.00000
  Bi6 Bi 0.24857 0.24911 0.99947 1.00000
  Bi7 Bi 0.75143 0.75089 0.00053 1.00000
  Bi8 Bi 0.25036 0.75089 0.49947 1.00000
获取直接链接