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Ac4PdCI2

Alexandria ALEX

Alex-ID: agm004836765 · 空间群: P2/m (#10)

基础信息

化学式
Ac4PdCI2
Alex-ID
agm004836765
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
271.56
ų
晶胞参数 a
4.2248
Å
晶胞参数 b
7.6610
Å
晶胞参数 c
8.7407
Å
α 角
106.28
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac4PdCI2
Ac
4.00 · 50.0%
Pd
1.00 · 12.5%
C
1.00 · 12.5%
I
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1212
eV/atom
形成能
-0.6900
eV/atom
校正后总能量
-39.4711
eV
原始总能量
-39.4710
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0118
eV
费米能级态密度
8.4696
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Ac7Pd3 Ac4C2I5 Ac2C2I AcPd

计算时间

2022-07-13 11:55:19.397651

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: agm004836765).

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 agm004836765
data_agm004836765
_cell_length_a     4.22478
_cell_length_b     7.66099
_cell_length_c     8.74071
_cell_angle_alpha  106.27665
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.56325
_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 0.50000 0.25364 0.18322 1.00000
  Ac2 Ac 0.50000 0.74636 0.81678 1.00000
  Ac3 Ac 0.00000 0.29704 0.81845 1.00000
  Ac4 Ac 0.00000 0.70296 0.18155 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
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