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AcNd2Zn3

Alexandria ALEX

Alex-ID: agm017230058 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
AcNd2Zn3
Alex-ID
agm017230058
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
318.58
ų
晶胞参数 a
8.4352
Å
晶胞参数 b
8.4352
Å
晶胞参数 c
7.4621
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.13
°

组成

元素组成（原子分数）
组成信息
化学式
AcNd2Zn3
Ac
2.00 · 16.7%
Nd
4.00 · 33.3%
Zn
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-0.2740
eV/atom
校正后总能量
-38.2640
eV
原始总能量
-38.2640
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
12.9157
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3_229_spg2

分解产物

NdZn AcZn

计算时间

2025-04-15 11:15:39

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: agm017230058).

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 agm017230058
data_agm017230058
_cell_length_a     8.43521
_cell_length_b     8.43521
_cell_length_c     7.46210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12925
_cell_volume       318.57549
_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 0.33410 0.66590 0.50000 1.00000
  Ac2 Ac 0.66590 0.33410 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.33157 0.66843 0.00000 1.00000
  Nd4 Nd 0.66843 0.33157 0.00000 1.00000
  Zn1 Zn 0.83730 0.16270 0.23268 1.00000
  Zn2 Zn 0.50000 0.50000 0.76463 1.00000
  Zn3 Zn 0.16270 0.83730 0.76732 1.00000
  Zn4 Zn 0.83730 0.16270 0.76732 1.00000
  Zn5 Zn 0.16270 0.83730 0.23268 1.00000
  Zn6 Zn 0.50000 0.50000 0.23537 1.00000
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