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Ac2Cr2Pd15

Alexandria ALEX

Alex-ID: agm008629645 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac2Cr2Pd15
Alex-ID
agm008629645
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
337.69
ų
晶胞参数 a
7.0262
Å
晶胞参数 b
7.0262
Å
晶胞参数 c
7.0262
Å
α 角
82.04
°
β 角
82.04
°
γ 角
82.04
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Cr2Pd15
Ac
2.00 · 10.5%
Cr
2.00 · 10.5%
Pd
15.00 · 78.9%

能量与稳定性

凸包上方能量
0.0868
eV/atom
形成能
-0.3064
eV/atom
校正后总能量
-111.1779
eV
原始总能量
-111.1779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.4026
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C15_1_spg166

分解产物

Cr3Pd5 AcPd5 CrPd3

计算时间

2024-03-11 19:13:01.267661

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: agm008629645).

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 agm008629645
data_agm008629645
_cell_length_a     7.02622
_cell_length_b     7.02622
_cell_length_c     7.02622
_cell_angle_alpha  82.03807
_cell_angle_beta   82.03807
_cell_angle_gamma  82.03807
_cell_volume       337.68578
_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 0.33621 0.33621 0.33621 1.00000
  Ac2 Ac 0.66379 0.66379 0.66379 1.00000
  Cr1 Cr 0.06670 0.06670 0.06670 1.00000
  Cr2 Cr 0.93330 0.93330 0.93330 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.69953 0.30047 1.00000
  Pd5 Pd 0.69953 0.30047 0.00000 1.00000
  Pd6 Pd 0.30047 0.00000 0.69953 1.00000
  Pd7 Pd 0.30047 0.69953 0.00000 1.00000
  Pd8 Pd 0.69953 0.00000 0.30047 1.00000
  Pd9 Pd 0.00000 0.30047 0.69953 1.00000
  Pd10 Pd 0.15355 0.65675 0.65675 1.00000
  Pd11 Pd 0.65675 0.65675 0.15355 1.00000
  Pd12 Pd 0.65675 0.15355 0.65675 1.00000
  Pd13 Pd 0.84645 0.34325 0.34325 1.00000
  Pd14 Pd 0.34325 0.34325 0.84645 1.00000
  Pd15 Pd 0.34325 0.84645 0.34325 1.00000
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