Sc5Ti3(Ni4P3)4

Alexandria ALEX

Alex-ID: agm017351258 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Sc5Ti3(Ni4P3)4

Alex-ID

agm017351258

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

462.04

Å³

晶胞参数 a

12.0697

晶胞参数 b

12.0697

晶胞参数 c

3.6624

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sc5Ti3(Ni4P3)4

5.00 · 13.9%

3.00 · 8.3%

16.00 · 44.4%

12.00 · 33.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0148

eV/atom

校正后总能量

-249.2958

原始总能量

-249.2958

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

21.9612

总磁矩

-0.0001

μB

其他信息

原型 ID

A3B5C12D16_0_spg189

分解产物

Sc5Ti3(Ni4P3)4

计算时间

2024-11-02 19:45:03.699761

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: agm017351258).

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 agm017351258
data_agm017351258
_cell_length_a     12.06965
_cell_length_b     12.06965
_cell_length_c     3.66237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       462.04303
_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
  Sc1 Sc 0.00000 0.81635 0.00000 1.00000
  Sc2 Sc 0.18365 0.18365 0.00000 1.00000
  Sc3 Sc 0.81635 0.00000 0.00000 1.00000
  Sc4 Sc 0.33333 0.66667 0.50000 1.00000
  Sc5 Sc 0.66667 0.33333 0.50000 1.00000
  Ti1 Ti 0.00000 0.44331 0.50000 1.00000
  Ti2 Ti 0.55669 0.55669 0.50000 1.00000
  Ti3 Ti 0.44331 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.27724 0.00000 1.00000
  Ni2 Ni 0.72276 0.72276 0.00000 1.00000
  Ni3 Ni 0.27724 0.00000 0.00000 1.00000
  Ni4 Ni 0.19338 0.81841 0.50000 1.00000
  Ni5 Ni 0.18159 0.37497 0.50000 1.00000
  Ni6 Ni 0.62503 0.80662 0.50000 1.00000
  Ni7 Ni 0.81841 0.19338 0.50000 1.00000
  Ni8 Ni 0.37497 0.18159 0.50000 1.00000
  Ni9 Ni 0.80662 0.62503 0.50000 1.00000
  Ni10 Ni 0.12624 0.64301 0.00000 1.00000
  Ni11 Ni 0.35699 0.48323 0.00000 1.00000
  Ni12 Ni 0.51677 0.87376 0.00000 1.00000
  Ni13 Ni 0.64301 0.12624 0.00000 1.00000
  Ni14 Ni 0.48323 0.35699 0.00000 1.00000
  Ni15 Ni 0.87376 0.51677 0.00000 1.00000
  Ni16 Ni 0.00000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.17562 0.50000 1.00000
  P2 P 0.82438 0.82438 0.50000 1.00000
  P3 P 0.17562 0.00000 0.50000 1.00000
  P4 P 0.31389 0.83210 0.00000 1.00000
  P5 P 0.16790 0.48180 0.00000 1.00000
  P6 P 0.51820 0.68611 0.00000 1.00000
  P7 P 0.83210 0.31389 0.00000 1.00000
  P8 P 0.48180 0.16790 0.00000 1.00000
  P9 P 0.68611 0.51820 0.00000 1.00000
  P10 P 0.00000 0.64402 0.50000 1.00000
  P11 P 0.35598 0.35598 0.50000 1.00000
  P12 P 0.64402 0.00000 0.50000 1.00000

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