Ac3ZnRh

Alexandria ALEX

Alex-ID: agm005789331 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Ac3ZnRh

Alex-ID

agm005789331

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

678.32

Å³

晶胞参数 a

4.3274

晶胞参数 b

9.8081

晶胞参数 c

15.9817

α 角

90.00

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

Ac3ZnRh

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0456

eV/atom

形成能

-0.3891

eV/atom

校正后总能量

-91.6019

原始总能量

-91.6019

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

17.1660

总磁矩

-0.0001

μB

其他信息

原型 ID

ABC3_148_spg62

分解产物

AcZn Ac2Rh

计算时间

2023-07-08 04:52:21.695016

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: agm005789331).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005789331
data_agm005789331
_cell_length_a     4.32740
_cell_length_b     9.80811
_cell_length_c     15.98165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       678.31872
_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 0.75000 0.17454 0.29842 1.00000
  Ac2 Ac 0.25000 0.65681 0.95685 1.00000
  Ac3 Ac 0.25000 0.99440 0.10747 1.00000
  Ac4 Ac 0.25000 0.49440 0.39253 1.00000
  Ac5 Ac 0.25000 0.15681 0.54315 1.00000
  Ac6 Ac 0.75000 0.50560 0.60747 1.00000
  Ac7 Ac 0.25000 0.32546 0.79842 1.00000
  Ac8 Ac 0.75000 0.00560 0.89253 1.00000
  Ac9 Ac 0.75000 0.34319 0.04315 1.00000
  Ac10 Ac 0.75000 0.67454 0.20158 1.00000
  Ac11 Ac 0.75000 0.84319 0.45685 1.00000
  Ac12 Ac 0.25000 0.82546 0.70158 1.00000
  Zn1 Zn 0.25000 0.88705 0.30176 1.00000
  Zn2 Zn 0.75000 0.11295 0.69824 1.00000
  Zn3 Zn 0.75000 0.61295 0.80176 1.00000
  Zn4 Zn 0.25000 0.38705 0.19824 1.00000
  Rh1 Rh 0.25000 0.68985 0.53931 1.00000
  Rh2 Rh 0.75000 0.31015 0.46069 1.00000
  Rh3 Rh 0.75000 0.81015 0.03931 1.00000
  Rh4 Rh 0.25000 0.18985 0.96069 1.00000

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