ZrMnNi5

Alexandria ALEX

Alex-ID: agm005775067 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

ZrMnNi5

Alex-ID

agm005775067

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

360.47

Å³

晶胞参数 a

4.7193

晶胞参数 b

7.7800

晶胞参数 c

9.8178

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

ZrMnNi5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0668

eV/atom

形成能

-0.2529

eV/atom

校正后总能量

-193.6285

原始总能量

-193.6284

电子结构

间接带隙

0.0000

直接带隙

0.0041

费米能级态密度

24.0193

总磁矩

20.0737

μB

其他信息

原型 ID

ABC5_91_spg62

分解产物

Zr2Ni7 Mn3Ni5 ZrNi3

计算时间

2023-07-14 13:58:16.938675

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: agm005775067).

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 agm005775067
data_agm005775067
_cell_length_a     4.71929
_cell_length_b     7.77996
_cell_length_c     9.81780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.46949
_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
  Zr1 Zr 0.25000 0.24871 0.93981 1.00000
  Zr2 Zr 0.75000 0.25129 0.43981 1.00000
  Zr3 Zr 0.25000 0.74871 0.56019 1.00000
  Zr4 Zr 0.75000 0.75129 0.06019 1.00000
  Mn1 Mn 0.25000 0.85813 0.85490 1.00000
  Mn2 Mn 0.75000 0.64187 0.35490 1.00000
  Mn3 Mn 0.25000 0.35813 0.64510 1.00000
  Mn4 Mn 0.75000 0.14187 0.14510 1.00000
  Ni1 Ni 0.25000 0.59646 0.01750 1.00000
  Ni2 Ni 0.75000 0.90354 0.51750 1.00000
  Ni3 Ni 0.25000 0.09646 0.48250 1.00000
  Ni4 Ni 0.75000 0.40354 0.98250 1.00000
  Ni5 Ni 0.75000 0.31040 0.74964 1.00000
  Ni6 Ni 0.25000 0.18960 0.24964 1.00000
  Ni7 Ni 0.75000 0.81040 0.75036 1.00000
  Ni8 Ni 0.25000 0.68960 0.25036 1.00000
  Ni9 Ni 0.25000 0.95274 0.08765 1.00000
  Ni10 Ni 0.75000 0.54726 0.58765 1.00000
  Ni11 Ni 0.25000 0.45274 0.41235 1.00000
  Ni12 Ni 0.75000 0.04726 0.91235 1.00000
  Ni13 Ni 0.99434 0.43498 0.19423 1.00000
  Ni14 Ni 0.00566 0.06502 0.69423 1.00000
  Ni15 Ni 0.50566 0.93498 0.30577 1.00000
  Ni16 Ni 0.49434 0.56502 0.80577 1.00000
  Ni17 Ni 0.00566 0.56502 0.80577 1.00000
  Ni18 Ni 0.99434 0.93498 0.30577 1.00000
  Ni19 Ni 0.49434 0.06502 0.69423 1.00000
  Ni20 Ni 0.50566 0.43498 0.19423 1.00000

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