MnCuNi4(PbSe4)2

Alexandria ALEX

Alex-ID: agm010280668 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MnCuNi4(PbSe4)2

Alex-ID

agm010280668

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

372.11

Å³

晶胞参数 a

6.8646

晶胞参数 b

6.8885

晶胞参数 c

12.4249

α 角

59.30

β 角

59.30

γ 角

50.05

组成

元素组成（原子分数）

组成信息

化学式

MnCuNi4(PbSe4)2

1.00 · 6.3%

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.1546

eV/atom

形成能

-0.2252

eV/atom

校正后总能量

-75.4103

原始总能量

-75.4103

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

12.5120

总磁矩

2.8403

μB

其他信息

原型 ID

ABC2D4E8_34_spg1

分解产物

Ni3Se4 MnCu3Se4 MnNi3Se4 Cu PbSe

计算时间

2024-07-11 01:12:09.528598

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: agm010280668).

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 agm010280668
data_agm010280668
_cell_length_a     6.86456
_cell_length_b     6.88849
_cell_length_c     12.42493
_cell_angle_alpha  59.30429
_cell_angle_beta   59.29905
_cell_angle_gamma  50.04945
_cell_volume       372.11116
_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
  Mn1 Mn 0.62800 0.62333 0.12387 1.00000
  Cu1 Cu 0.12282 0.12505 0.62692 1.00000
  Ni1 Ni 0.37721 0.38064 0.87041 1.00000
  Ni2 Ni 0.87399 0.86810 0.38006 1.00000
  Ni3 Ni 0.00047 0.99684 0.00129 1.00000
  Ni4 Ni 0.49700 0.50646 0.49819 1.00000
  Pb1 Pb 0.74439 0.76029 0.74698 1.00000
  Pb2 Pb 0.25450 0.24426 0.25202 1.00000
  Se1 Se 0.61033 0.04788 0.02626 1.00000
  Se2 Se 0.10998 0.53992 0.53383 1.00000
  Se3 Se 0.74749 0.30654 0.32963 1.00000
  Se4 Se 0.24834 0.81294 0.82725 1.00000
  Se5 Se 0.66408 0.26544 0.67704 1.00000
  Se6 Se 0.16363 0.76017 0.18196 1.00000
  Se7 Se 0.98095 0.38235 0.95746 1.00000
  Se8 Se 0.47683 0.87978 0.46682 1.00000

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