PrSb(HAu)2

Alexandria ALEX

Alex-ID: agm007542871 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PrSb(HAu)2

Alex-ID

agm007542871

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

212.39

Å³

晶胞参数 a

4.3833

晶胞参数 b

6.6570

晶胞参数 c

9.7583

α 角

85.76

β 角

101.67

γ 角

130.20

组成

元素组成（原子分数）

组成信息

化学式

PrSb(HAu)2

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.1331

eV/atom

形成能

-0.3706

eV/atom

校正后总能量

-48.3281

原始总能量

-48.3281

电子结构

间接带隙

0.0000

直接带隙

0.1611

费米能级态密度

2.1961

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2_879_spg2

分解产物

Pr14Au51 SbH3 PrH3 Pr3Sb4Au3

计算时间

2024-03-15 16:42:30.567137

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: agm007542871).

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 agm007542871
data_agm007542871
_cell_length_a     4.38326
_cell_length_b     6.65704
_cell_length_c     9.75826
_cell_angle_alpha  85.75963
_cell_angle_beta   101.67189
_cell_angle_gamma  130.19551
_cell_volume       212.39060
_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 0.44753 0.84515 0.20193 1.00000
  Pr2 Pr 0.55247 0.15485 0.79807 1.00000
  Sb1 Sb 0.50197 0.68818 0.65036 1.00000
  Sb2 Sb 0.49803 0.31182 0.34964 1.00000
  H1 H 0.25880 0.32551 0.88469 1.00000
  H2 H 0.22428 0.76928 0.94279 1.00000
  H3 H 0.74120 0.67449 0.11531 1.00000
  H4 H 0.77572 0.23072 0.05721 1.00000
  Au1 Au 0.95302 0.18695 0.52538 1.00000
  Au2 Au 0.22134 0.25930 0.06784 1.00000
  Au3 Au 0.77866 0.74070 0.93216 1.00000
  Au4 Au 0.04698 0.81305 0.47462 1.00000

获取直接链接