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Ac5(TlPd2)2

Alexandria ALEX

Alex-ID: agm003363293 · 空间群: C2/m (#12)

基础信息

化学式
Ac5(TlPd2)2
Alex-ID
agm003363293
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
372.28
ų
晶胞参数 a
4.3826
Å
晶胞参数 b
8.0176
Å
晶胞参数 c
12.9528
Å
α 角
123.36
°
β 角
99.74
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5(TlPd2)2
Ac
5.00 · 45.5%
Tl
2.00 · 18.2%
Pd
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2287
eV/atom
形成能
-0.4772
eV/atom
校正后总能量
-51.2948
eV
原始总能量
-51.2948
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
8.1608
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_236_spg12

分解产物

Ac11Tl9Pd4 Ac2TlPd2 AcPd

计算时间

2022-02-05 11:43:37.473662

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: agm003363293).

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 agm003363293
data_agm003363293
_cell_length_a     4.38257
_cell_length_b     8.01761
_cell_length_c     12.95282
_cell_angle_alpha  123.35542
_cell_angle_beta   99.73981
_cell_angle_gamma  90.00000
_cell_volume       372.28200
_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 0.10181 0.77357 0.20361 1.00000
  Ac2 Ac 0.89819 0.22643 0.79639 1.00000
  Ac3 Ac 0.16605 0.40974 0.33209 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.83395 0.59026 0.66791 1.00000
  Tl1 Tl 0.74014 0.82946 0.48028 1.00000
  Tl2 Tl 0.25986 0.17054 0.51972 1.00000
  Pd1 Pd 0.60591 0.51275 0.21182 1.00000
  Pd2 Pd 0.97269 0.69725 0.94538 1.00000
  Pd3 Pd 0.39409 0.48725 0.78818 1.00000
  Pd4 Pd 0.02731 0.30275 0.05462 1.00000
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