V3(NiPt)4

Alexandria ALEX

Alex-ID: agm005709122 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

V3(NiPt)4

Alex-ID

agm005709122

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

145.47

Å³

晶胞参数 a

2.6840

晶胞参数 b

3.6996

晶胞参数 c

14.8274

α 角

97.16

β 角

95.19

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

V3(NiPt)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0417

eV/atom

形成能

-0.3753

eV/atom

校正后总能量

-78.9720

原始总能量

-78.9720

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.2635

总磁矩

0.0071

μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

VNi2Pt VNiPt2 VPt

计算时间

2023-07-02 02:32:15.895104

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: agm005709122).

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 agm005709122
data_agm005709122
_cell_length_a     2.68397
_cell_length_b     3.69960
_cell_length_c     14.82744
_cell_angle_alpha  97.16157
_cell_angle_beta   95.18719
_cell_angle_gamma  90.00083
_cell_volume       145.47418
_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
  V1 V 0.63614 0.63616 0.27309 1.00000
  V2 V 0.36382 0.36387 0.72691 1.00000
  V3 V 0.00001 0.00002 0.00001 1.00000
  Ni1 Ni 0.09279 0.09314 0.18689 1.00000
  Ni2 Ni 0.27073 0.27069 0.54080 1.00000
  Ni3 Ni 0.72919 0.72932 0.45917 1.00000
  Ni4 Ni 0.90721 0.90689 0.81311 1.00000
  Pt1 Pt 0.54774 0.54771 0.09574 1.00000
  Pt2 Pt 0.45227 0.45232 0.90428 1.00000
  Pt3 Pt 0.81786 0.81784 0.63510 1.00000
  Pt4 Pt 0.18209 0.18218 0.36488 1.00000

获取直接链接