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Ac3Sb3Pd8

Alexandria ALEX

Alex-ID: agm005688543 · 空间群: C2/m (#12)

基础信息

化学式
Ac3Sb3Pd8
Alex-ID
agm005688543
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
312.48
ų
晶胞参数 a
4.5904
Å
晶胞参数 b
8.8091
Å
晶胞参数 c
8.8717
Å
α 角
66.38
°
β 角
75.01
°
γ 角
74.90
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Sb3Pd8
Ac
3.00 · 21.4%
Sb
3.00 · 21.4%
Pd
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0387
eV/atom
形成能
-0.8075
eV/atom
校正后总能量
-77.5397
eV
原始总能量
-77.5397
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0311
eV
费米能级态密度
7.4624
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

Ac2(SbPd3)3 Ac4SbPd12 AcSbPd

计算时间

2023-06-29 10:46:50.093554

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: agm005688543).

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 agm005688543
data_agm005688543
_cell_length_a     4.59044
_cell_length_b     8.80908
_cell_length_c     8.87173
_cell_angle_alpha  66.38209
_cell_angle_beta   75.00637
_cell_angle_gamma  74.89720
_cell_volume       312.48100
_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
  Ac1 Ac 0.29549 0.74787 0.66115 1.00000
  Ac2 Ac 0.70451 0.25213 0.33885 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.66833 0.67330 0.99003 1.00000
  Sb3 Sb 0.33167 0.32670 0.00997 1.00000
  Pd1 Pd 0.11234 0.15801 0.61731 1.00000
  Pd2 Pd 0.88766 0.84199 0.38269 1.00000
  Pd3 Pd 0.86579 0.42905 0.83937 1.00000
  Pd4 Pd 0.13421 0.57095 0.16063 1.00000
  Pd5 Pd 0.50511 0.66975 0.32002 1.00000
  Pd6 Pd 0.49489 0.33025 0.67998 1.00000
  Pd7 Pd 0.35646 0.02798 0.25910 1.00000
  Pd8 Pd 0.64354 0.97202 0.74090 1.00000
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