SrPuMn16(NbCu3)2

Alexandria ALEX

Alex-ID: agm010667751 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

SrPuMn16(NbCu3)2

Alex-ID

agm010667751

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

356.08

Å³

晶胞参数 a

6.5763

晶胞参数 b

6.5763

晶胞参数 c

12.2570

α 角

90.89

β 角

90.89

γ 角

42.21

组成

元素组成（原子分数）

组成信息

化学式

SrPuMn16(NbCu3)2

1.00 · 3.8%

16.00 · 61.5%

2.00 · 7.7%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.2707

eV/atom

形成能

0.2282

eV/atom

校正后总能量

-201.8993

原始总能量

-201.8993

电子结构

间接带隙

0.0000

直接带隙

0.0045

费米能级态密度

32.2263

总磁矩

1.6293

μB

其他信息

原型 ID

ABC2D6E16_0_spg8

分解产物

PuMnCu Mn2Nb SrCu Cu Mn

计算时间

2024-07-10 22:26:09.192556

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: agm010667751).

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 agm010667751
data_agm010667751
_cell_length_a     6.57626
_cell_length_b     6.57626
_cell_length_c     12.25705
_cell_angle_alpha  90.89121
_cell_angle_beta   90.89121
_cell_angle_gamma  42.20967
_cell_volume       356.08473
_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
  Sr1 Sr 0.49851 0.49851 0.50058 1.00000
  Pu1 Pu 0.00262 0.00262 0.00355 1.00000
  Mn1 Mn 0.60734 0.60734 0.10610 1.00000
  Mn2 Mn 0.10635 0.10635 0.60581 1.00000
  Mn3 Mn 0.89195 0.89195 0.38617 1.00000
  Mn4 Mn 0.39283 0.39283 0.89380 1.00000
  Mn5 Mn 0.11855 0.11855 0.38256 1.00000
  Mn6 Mn 0.61173 0.61173 0.89071 1.00000
  Mn7 Mn 0.38854 0.38854 0.10513 1.00000
  Mn8 Mn 0.88160 0.88160 0.62288 1.00000
  Mn9 Mn 0.24367 0.75585 0.24964 1.00000
  Mn10 Mn 0.74334 0.24587 0.75994 1.00000
  Mn11 Mn 0.75585 0.24367 0.24964 1.00000
  Mn12 Mn 0.24587 0.74334 0.75994 1.00000
  Mn13 Mn 0.00716 0.49558 0.50169 1.00000
  Mn14 Mn 0.50017 0.99082 0.00178 1.00000
  Mn15 Mn 0.49558 0.00716 0.50169 1.00000
  Mn16 Mn 0.99082 0.50017 0.00178 1.00000
  Nb1 Nb 0.68377 0.68377 0.31354 1.00000
  Nb2 Nb 0.18122 0.18122 0.81784 1.00000
  Cu1 Cu 0.32512 0.32512 0.31962 1.00000
  Cu2 Cu 0.82119 0.82119 0.82972 1.00000
  Cu3 Cu 0.17743 0.17743 0.17431 1.00000
  Cu4 Cu 0.67189 0.67189 0.67929 1.00000
  Cu5 Cu 0.82961 0.82961 0.16860 1.00000
  Cu6 Cu 0.32709 0.32709 0.67369 1.00000

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