Sc2Tc12P7

Alexandria ALEX

Alex-ID: agm005669308 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Sc2Tc12P7

Alex-ID

agm005669308

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

295.39

Å³

晶胞参数 a

3.0117

晶胞参数 b

10.6421

晶胞参数 c

10.6421

α 角

120.00

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

Sc2Tc12P7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0577

eV/atom

形成能

-0.5738

eV/atom

校正后总能量

-186.9744

原始总能量

-186.9744

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.1928

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_15_spg174

分解产物

Tc2P ScTcP

计算时间

2023-06-21 08:46:01.241660

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: agm005669308).

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 agm005669308
data_agm005669308
_cell_length_a     3.01170
_cell_length_b     10.64207
_cell_length_c     10.64207
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.38913
_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 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.66667 0.33333 1.00000
  Tc1 Tc 0.50000 0.88629 0.58503 1.00000
  Tc2 Tc 0.50000 0.69874 0.11371 1.00000
  Tc3 Tc 0.50000 0.41497 0.30125 1.00000
  Tc4 Tc 0.50000 0.19796 0.78339 1.00000
  Tc5 Tc 0.50000 0.58543 0.80204 1.00000
  Tc6 Tc 0.50000 0.21661 0.41457 1.00000
  Tc7 Tc 0.00000 0.07889 0.53030 1.00000
  Tc8 Tc 0.00000 0.45141 0.92111 1.00000
  Tc9 Tc 0.00000 0.46970 0.54859 1.00000
  Tc10 Tc 0.00000 0.78021 0.74667 1.00000
  Tc11 Tc 0.00000 0.96645 0.21979 1.00000
  Tc12 Tc 0.00000 0.25333 0.03355 1.00000
  P1 P 0.00000 0.33333 0.66667 1.00000
  P2 P 0.00000 0.02435 0.79057 1.00000
  P3 P 0.00000 0.76622 0.97565 1.00000
  P4 P 0.00000 0.20943 0.23378 1.00000
  P5 P 0.50000 0.64435 0.54172 1.00000
  P6 P 0.50000 0.89737 0.35565 1.00000
  P7 P 0.50000 0.45828 0.10263 1.00000

获取直接链接