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AcNd4Y7

Alexandria ALEX

Alex-ID: agm003665337 · 空间群: C2/m (#12)

基础信息

化学式
AcNd4Y7
Alex-ID
agm003665337
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
429.36
ų
晶胞参数 a
6.1175
Å
晶胞参数 b
11.7082
Å
晶胞参数 c
6.9228
Å
α 角
82.91
°
β 角
63.78
°
γ 角
74.86
°

组成

元素组成(原子分数)
组成信息
化学式
AcNd4Y7
Ac
1.00 · 8.3%
Nd
4.00 · 33.3%
Y
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.3003
eV/atom
形成能
0.2924
eV/atom
校正后总能量
-64.9301
eV
原始总能量
-64.9301
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
21.2148
总磁矩
0.2637
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

NdY2 Ac Nd

计算时间

2022-04-20 18:24:22.976844

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: agm003665337).

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 agm003665337
data_agm003665337
_cell_length_a     6.11753
_cell_length_b     11.70825
_cell_length_c     6.92280
_cell_angle_alpha  82.91085
_cell_angle_beta   63.77870
_cell_angle_gamma  74.85583
_cell_volume       429.35692
_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
  Nd1 Nd 0.63224 0.22392 0.51160 1.00000
  Nd2 Nd 0.36776 0.77608 0.48840 1.00000
  Nd3 Nd 0.75437 0.67754 0.81373 1.00000
  Nd4 Nd 0.24563 0.32246 0.18627 1.00000
  Y1 Y 0.78432 0.92108 0.51028 1.00000
  Y2 Y 0.21568 0.07892 0.48972 1.00000
  Y3 Y 0.05640 0.66465 0.22256 1.00000
  Y4 Y 0.94360 0.33535 0.77744 1.00000
  Y5 Y 0.36553 0.50322 0.76572 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.63447 0.49678 0.23428 1.00000
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