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V3PtN

Alexandria ALEX

Alex-ID: agm003109369 · 空间群: P2_1/m (#11)

基础信息

化学式
V3PtN
Alex-ID
agm003109369
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
121.59
ų
晶胞参数 a
2.8262
Å
晶胞参数 b
8.2270
Å
晶胞参数 c
5.5997
Å
α 角
110.96
°
β 角
89.98
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
V3PtN
N
2.00 · 20.0%
Pt
2.00 · 20.0%
V
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0785
eV/atom
形成能
-0.8008
eV/atom
校正后总能量
-90.8004
eV
原始总能量
-90.8004
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
8.2034
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1261_spg11

分解产物

V2N VPt

计算时间

2020-07-04 12:01:08

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: agm003109369).

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 agm003109369
data_agm003109369
_cell_length_a     2.82623
_cell_length_b     8.22701
_cell_length_c     5.59973
_cell_angle_alpha  110.96044
_cell_angle_beta   89.98263
_cell_angle_gamma  90.01357
_cell_volume       121.58577
_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
  N1 N 0.73168 0.50671 0.55530 1.00000
  N2 N 0.23196 0.23324 0.15772 1.00000
  Pt1 Pt 0.23193 0.00568 0.54943 1.00000
  Pt2 Pt 0.73170 0.73430 0.16361 1.00000
  V1 V 0.73181 0.24083 0.41063 1.00000
  V2 V 0.23183 0.49909 0.30238 1.00000
  V3 V 0.23144 0.50407 0.80208 1.00000
  V4 V 0.73221 0.23593 0.91095 1.00000
  V5 V 0.73178 0.76973 0.67043 1.00000
  V6 V 0.23186 0.97026 0.04262 1.00000
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