导航

HEAS Data Platform · 材料科学计算数据库

Ac8Nd2Dy3

Alexandria ALEX

Alex-ID: agm005609458 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Ac8Nd2Dy3
Alex-ID
agm005609458
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
522.10
ų
晶胞参数 a
6.6869
Å
晶胞参数 b
6.6662
Å
晶胞参数 c
12.0971
Å
α 角
79.33
°
β 角
89.82
°
γ 角
99.65
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8Nd2Dy3
Ac
8.00 · 61.5%
Nd
2.00 · 15.4%
Dy
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0552
eV/atom
形成能
0.0539
eV/atom
校正后总能量
-55.5233
eV
原始总能量
-55.5233
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
22.2834
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_364_spg2

分解产物

Nd3Dy5 Ac Nd

计算时间

2023-06-16 02:33:45.836313

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: agm005609458).

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 agm005609458
data_agm005609458
_cell_length_a     6.68690
_cell_length_b     6.66618
_cell_length_c     12.09709
_cell_angle_alpha  79.33400
_cell_angle_beta   89.82460
_cell_angle_gamma  99.65122
_cell_volume       522.10074
_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 0.08585 0.45695 0.14889 1.00000
  Ac2 Ac 0.91415 0.54305 0.85111 1.00000
  Ac3 Ac 0.15568 0.91892 0.30461 1.00000
  Ac4 Ac 0.84432 0.08108 0.69539 1.00000
  Ac5 Ac 0.30684 0.84195 0.61786 1.00000
  Ac6 Ac 0.38144 0.30350 0.77835 1.00000
  Ac7 Ac 0.61856 0.69650 0.22165 1.00000
  Ac8 Ac 0.69316 0.15805 0.38214 1.00000
  Nd1 Nd 0.76715 0.61304 0.53735 1.00000
  Nd2 Nd 0.23285 0.38696 0.46265 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.53942 0.22415 0.07309 1.00000
  Dy3 Dy 0.46058 0.77585 0.92691 1.00000
获取直接链接