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Ca2AcYZn4

Alexandria ALEX

Alex-ID: agm034977043 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ca2AcYZn4
Alex-ID
agm034977043
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
204.99
ų
晶胞参数 a
9.1086
Å
晶胞参数 b
9.1086
Å
晶胞参数 c
9.1086
Å
α 角
33.50
°
β 角
33.50
°
γ 角
33.50
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2AcYZn4
Ca
2.00 · 25.0%
Ac
1.00 · 12.5%
Y
1.00 · 12.5%
Zn
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-0.2737
eV/atom
校正后总能量
-21.8783
eV
原始总能量
-21.8783
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
4.8463
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

YZn2 Ca5Zn3 CaY3Zn4 CaAcZn2

计算时间

2025-07-01 16:51:56

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: agm034977043).

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 agm034977043
data_agm034977043
_cell_length_a     9.10863
_cell_length_b     9.10863
_cell_length_c     9.10863
_cell_angle_alpha  33.49571
_cell_angle_beta   33.49571
_cell_angle_gamma  33.49571
_cell_volume       204.99264
_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
  Ca1 Ca 0.24753 0.24753 0.24753 1.00000
  Ca2 Ca 0.75247 0.75247 0.75247 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.62020 0.62020 0.62020 1.00000
  Zn2 Zn 0.12867 0.12867 0.12867 1.00000
  Zn3 Zn 0.87133 0.87133 0.87133 1.00000
  Zn4 Zn 0.37980 0.37980 0.37980 1.00000
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