导航

HEAS Data Platform · 材料科学计算数据库

AcTm9Pd2

Alexandria ALEX

Alex-ID: agm101588317 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
AcTm9Pd2
Alex-ID
agm101588317
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
345.03
ų
晶胞参数 a
10.3493
Å
晶胞参数 b
10.3493
Å
晶胞参数 c
3.7197
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcTm9Pd2
Ac
1.00 · 8.3%
Tm
9.00 · 75.0%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0894
eV/atom
形成能
-0.2426
eV/atom
校正后总能量
-57.6483
eV
原始总能量
-57.6483
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
12.9886
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_107_spg65

分解产物

Tm2Pd Ac Tm

计算时间

2025-05-20 13:08:43

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: agm101588317).

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 agm101588317
data_agm101588317
_cell_length_a     10.34929
_cell_length_b     10.34929
_cell_length_c     3.71972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       345.03416
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.19745 0.80255 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.19745 0.39489 0.50000 1.00000
  Tm5 Tm 0.80255 0.19745 0.50000 1.00000
  Tm6 Tm 0.39489 0.19745 0.50000 1.00000
  Tm7 Tm 0.80255 0.60511 0.50000 1.00000
  Tm8 Tm 0.50000 0.00000 0.00000 1.00000
  Tm9 Tm 0.60511 0.80255 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.66667 0.33333 0.00000 1.00000
获取直接链接