Ce5Zr3(Mn4P3)4

Alexandria ALEX

Alex-ID: agm017441691 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ce5Zr3(Mn4P3)4

Alex-ID

agm017441691

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

532.28

Å³

晶胞参数 a

12.7860

晶胞参数 b

12.7860

晶胞参数 c

3.7596

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

Ce5Zr3(Mn4P3)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

0.0331

eV/atom

形成能

-0.8539

eV/atom

校正后总能量

-297.6852

原始总能量

-297.6852

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

31.1880

总磁矩

3.0145

μB

其他信息

原型 ID

A3B5C12D16_0_spg189

分解产物

Zr(Mn2P)2 Ce2Mn12P7 CeP Mn

计算时间

2025-01-03 08:36:47

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: agm017441691).

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 agm017441691
data_agm017441691
_cell_length_a     12.78605
_cell_length_b     12.78605
_cell_length_c     3.75957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       532.28143
_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
  Ce1 Ce 0.83206 0.83206 0.00000 1.00000
  Ce2 Ce 0.16794 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.16794 0.00000 1.00000
  Ce4 Ce 0.66667 0.33333 0.50000 1.00000
  Ce5 Ce 0.33333 0.66667 0.50000 1.00000
  Zr1 Zr 0.45079 0.45079 0.50000 1.00000
  Zr2 Zr 0.54921 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.54921 0.50000 1.00000
  Mn1 Mn 0.28379 0.28379 0.00000 1.00000
  Mn2 Mn 0.71621 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.71621 0.00000 1.00000
  Mn4 Mn 0.82476 0.62582 0.50000 1.00000
  Mn5 Mn 0.37418 0.19894 0.50000 1.00000
  Mn6 Mn 0.80106 0.17524 0.50000 1.00000
  Mn7 Mn 0.19894 0.37418 0.50000 1.00000
  Mn8 Mn 0.17524 0.80106 0.50000 1.00000
  Mn9 Mn 0.62582 0.82476 0.50000 1.00000
  Mn10 Mn 0.65446 0.53326 0.00000 1.00000
  Mn11 Mn 0.46674 0.12120 0.00000 1.00000
  Mn12 Mn 0.87880 0.34554 0.00000 1.00000
  Mn13 Mn 0.12120 0.46674 0.00000 1.00000
  Mn14 Mn 0.34554 0.87880 0.00000 1.00000
  Mn15 Mn 0.53326 0.65446 0.00000 1.00000
  Mn16 Mn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.18202 0.18202 0.50000 1.00000
  P2 P 0.81798 0.00000 0.50000 1.00000
  P3 P 0.00000 0.81798 0.50000 1.00000
  P4 P 0.83409 0.51643 0.00000 1.00000
  P5 P 0.48357 0.31767 0.00000 1.00000
  P6 P 0.68233 0.16591 0.00000 1.00000
  P7 P 0.31767 0.48357 0.00000 1.00000
  P8 P 0.16591 0.68233 0.00000 1.00000
  P9 P 0.51643 0.83409 0.00000 1.00000
  P10 P 0.65798 0.65798 0.50000 1.00000
  P11 P 0.34202 0.00000 0.50000 1.00000
  P12 P 0.00000 0.34202 0.50000 1.00000

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