Zr(MnP)6

Alexandria ALEX

Alex-ID: agm005516319 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Zr(MnP)6

Alex-ID

agm005516319

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

159.84

Å³

晶胞参数 a

5.0018

晶胞参数 b

5.0018

晶胞参数 c

7.3772

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

Zr(MnP)6

6.00 · 46.2%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.2339

eV/atom

形成能

-0.4832

eV/atom

校正后总能量

-102.3063

原始总能量

-102.3063

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.0562

总磁矩

7.5210

μB

其他信息

原型 ID

AB6C6_4_spg191

分解产物

Zr6Mn30P19 MnP ZrP

计算时间

2023-06-02 07:23:33

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: agm005516319).

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 agm005516319
data_agm005516319
_cell_length_a     5.00180
_cell_length_b     5.00180
_cell_length_c     7.37719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       159.83571
_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
  P1 P 0.33333 0.66667 0.50000 1.00000
  P2 P 0.66667 0.33333 0.50000 1.00000
  P3 P 0.33333 0.66667 0.00000 1.00000
  P4 P 0.66667 0.33333 0.00000 1.00000
  P5 P 0.00000 0.00000 0.66083 1.00000
  P6 P 0.00000 0.00000 0.33917 1.00000
  Mn1 Mn 0.50000 0.00000 0.25710 1.00000
  Mn2 Mn 0.00000 0.50000 0.25710 1.00000
  Mn3 Mn 0.50000 0.50000 0.25711 1.00000
  Mn4 Mn 0.00000 0.50000 0.74290 1.00000
  Mn5 Mn 0.50000 0.00000 0.74290 1.00000
  Mn6 Mn 0.50000 0.50000 0.74289 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000

获取直接链接