Ac6Pt3N

Alexandria ALEX

Alex-ID: agm005994419 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ac6Pt3N

Alex-ID

agm005994419

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

619.11

Å³

晶胞参数 a

7.1392

晶胞参数 b

7.8528

晶胞参数 c

11.0581

α 角

90.00

β 角

92.97

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac6Pt3N

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0438

eV/atom

形成能

-0.9429

eV/atom

校正后总能量

-120.5920

原始总能量

-120.5919

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.2158

总磁矩

0.0004

μB

其他信息

原型 ID

AB3C6_1177_spg14

分解产物

Ac7Pt3 Ac3Pt2 AcN

计算时间

2023-09-19 07:57:04

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: agm005994419).

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 agm005994419
data_agm005994419
_cell_length_a     7.13922
_cell_length_b     7.85276
_cell_length_c     11.05815
_cell_angle_alpha  90.00000
_cell_angle_beta   92.97211
_cell_angle_gamma  90.00000
_cell_volume       619.11387
_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
  Ac1 Ac 0.69422 0.16912 0.92351 1.00000
  Ac2 Ac 0.66068 0.20029 0.56367 1.00000
  Ac3 Ac 0.64926 0.45574 0.26116 1.00000
  Ac4 Ac 0.35074 0.54426 0.73884 1.00000
  Ac5 Ac 0.33932 0.79971 0.43633 1.00000
  Ac6 Ac 0.30578 0.83088 0.07649 1.00000
  Ac7 Ac 0.19422 0.33088 0.42351 1.00000
  Ac8 Ac 0.16068 0.29971 0.06367 1.00000
  Ac9 Ac 0.14926 0.04426 0.76116 1.00000
  Ac10 Ac 0.85074 0.95574 0.23884 1.00000
  Ac11 Ac 0.83932 0.70029 0.93633 1.00000
  Ac12 Ac 0.80578 0.66912 0.57649 1.00000
  Pt1 Pt 0.55361 0.89368 0.73015 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.44639 0.10632 0.26985 1.00000
  Pt4 Pt 0.05361 0.60632 0.23015 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.94639 0.39368 0.76985 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000

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