Co6Ni3Pt

Alexandria ALEX

Alex-ID: agm005995228 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

Co6Ni3Pt

Alex-ID

agm005995228

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

237.54

Å³

晶胞参数 a

2.5937

晶胞参数 b

9.0140

晶胞参数 c

11.4049

α 角

90.00

β 角

117.02

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Co6Ni3Pt

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1861

eV/atom

形成能

0.1481

eV/atom

校正后总能量

-129.4033

原始总能量

-129.4033

电子结构

间接带隙

0.0000

直接带隙

0.0048

费米能级态密度

19.7658

总磁矩

25.5685

μB

其他信息

原型 ID

AB3C6_1134_spg58

分解产物

CoNi3 Co3Ni Co3Pt

计算时间

2023-09-14 21:32:11

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: agm005995228).

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 agm005995228
data_agm005995228
_cell_length_a     2.59374
_cell_length_b     9.01402
_cell_length_c     11.40493
_cell_angle_alpha  90.00005
_cell_angle_beta   117.02139
_cell_angle_gamma  89.99992
_cell_volume       237.53917
_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
  Co1 Co 0.27347 0.76228 0.88658 1.00000
  Co2 Co 0.65102 0.78367 0.57551 1.00000
  Co3 Co 0.55271 0.36552 0.27648 1.00000
  Co4 Co 0.44729 0.63448 0.72352 1.00000
  Co5 Co 0.34898 0.21633 0.42449 1.00000
  Co6 Co 0.72653 0.23772 0.11342 1.00000
  Co7 Co 0.77343 0.73771 0.38657 1.00000
  Co8 Co 0.15099 0.71632 0.07550 1.00000
  Co9 Co 0.05276 0.13449 0.77650 1.00000
  Co10 Co 0.94724 0.86551 0.22350 1.00000
  Co11 Co 0.84901 0.28368 0.92450 1.00000
  Co12 Co 0.22657 0.26229 0.61343 1.00000
  Ni1 Ni 0.02079 0.41735 0.76025 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.97921 0.58265 0.23975 1.00000
  Ni4 Ni 0.52072 0.08265 0.26022 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.47928 0.91735 0.73978 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000

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