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AcPmAg

Alexandria ALEX

Alex-ID: agm005651330 · 空间群: P2_1/c (#14)

基础信息

化学式
AcPmAg
Alex-ID
agm005651330
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
407.06
ų
晶胞参数 a
7.3969
Å
晶胞参数 b
7.3720
Å
晶胞参数 c
8.1945
Å
α 角
65.64
°
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
AcPmAg
Ac
4.00 · 33.3%
Pm
4.00 · 33.3%
Ag
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1179
eV/atom
形成能
-0.0633
eV/atom
校正后总能量
-47.6008
eV
原始总能量
-47.6008
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0246
eV
费米能级态密度
15.4952
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC_10037_spg14

分解产物

PmAg Ac

计算时间

2023-06-16 19:59:43.789269

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: agm005651330).

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 agm005651330
data_agm005651330
_cell_length_a     7.39687
_cell_length_b     7.37203
_cell_length_c     8.19447
_cell_angle_alpha  65.64029
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.06333
_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 0.16379 0.74036 0.90743 1.00000
  Ac2 Ac 0.33621 0.74036 0.40743 1.00000
  Ac3 Ac 0.83621 0.25964 0.09257 1.00000
  Ac4 Ac 0.66379 0.25964 0.59257 1.00000
  Pm1 Pm 0.66721 0.80807 0.02355 1.00000
  Pm2 Pm 0.33279 0.19193 0.97645 1.00000
  Pm3 Pm 0.16721 0.19193 0.47645 1.00000
  Pm4 Pm 0.83279 0.80807 0.52355 1.00000
  Ag1 Ag 0.54541 0.58328 0.79959 1.00000
  Ag2 Ag 0.45459 0.41672 0.20041 1.00000
  Ag3 Ag 0.95459 0.58328 0.29959 1.00000
  Ag4 Ag 0.04541 0.41672 0.70041 1.00000
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