ErZr3(Cu3Ni8)2

Alexandria ALEX

Alex-ID: agm010719487 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

ErZr3(Cu3Ni8)2

Alex-ID

agm010719487

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

336.06

Å³

晶胞参数 a

6.3973

晶胞参数 b

6.3973

晶胞参数 c

11.8838

α 角

89.79

β 角

89.79

γ 角

43.71

组成

元素组成（原子分数）

组成信息

化学式

ErZr3(Cu3Ni8)2

1.00 · 3.8%

3.00 · 11.5%

6.00 · 23.1%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.1017

eV/atom

形成能

-0.2047

eV/atom

校正后总能量

-153.0309

原始总能量

-153.0309

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

26.5479

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C6D16_4_spg8

分解产物

Er2Ni7 ZrCuNi4 ErNi5 Cu

计算时间

2024-06-24 11:39:48.656259

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: agm010719487).

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 agm010719487
data_agm010719487
_cell_length_a     6.39734
_cell_length_b     6.39734
_cell_length_c     11.88378
_cell_angle_alpha  89.79485
_cell_angle_beta   89.79485
_cell_angle_gamma  43.70780
_cell_volume       336.05922
_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
  Er1 Er 0.49643 0.49643 0.49559 1.00000
  Zr1 Zr 0.99598 0.99598 0.99647 1.00000
  Zr2 Zr 0.68543 0.68543 0.68766 1.00000
  Zr3 Zr 0.18469 0.18469 0.18254 1.00000
  Cu1 Cu 0.32543 0.32543 0.67477 1.00000
  Cu2 Cu 0.82678 0.82678 0.17143 1.00000
  Cu3 Cu 0.17190 0.17190 0.82793 1.00000
  Cu4 Cu 0.67485 0.67485 0.32437 1.00000
  Cu5 Cu 0.83644 0.83644 0.83518 1.00000
  Cu6 Cu 0.33217 0.33217 0.33398 1.00000
  Ni1 Ni 0.59256 0.59256 0.90498 1.00000
  Ni2 Ni 0.09841 0.09841 0.39850 1.00000
  Ni3 Ni 0.89978 0.89978 0.59886 1.00000
  Ni4 Ni 0.40420 0.40420 0.09167 1.00000
  Ni5 Ni 0.11120 0.11120 0.61185 1.00000
  Ni6 Ni 0.61114 0.61114 0.11075 1.00000
  Ni7 Ni 0.38506 0.38506 0.88506 1.00000
  Ni8 Ni 0.88568 0.88568 0.38569 1.00000
  Ni9 Ni 0.75009 0.24654 0.74980 1.00000
  Ni10 Ni 0.24752 0.74582 0.24625 1.00000
  Ni11 Ni 0.24654 0.75009 0.74980 1.00000
  Ni12 Ni 0.74582 0.24752 0.24625 1.00000
  Ni13 Ni 0.49716 0.99814 0.49828 1.00000
  Ni14 Ni 0.99639 0.50023 0.99703 1.00000
  Ni15 Ni 0.99814 0.49716 0.49828 1.00000
  Ni16 Ni 0.50023 0.99639 0.99703 1.00000

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