Pm3DyMg6

Alexandria ALEX

Alex-ID: agm006088068 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Pm3DyMg6

Alex-ID

agm006088068

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

547.67

Å³

晶胞参数 a

5.3150

晶胞参数 b

9.4011

晶胞参数 c

11.3676

α 角

105.38

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pm3DyMg6

6.00 · 30.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0321

eV/atom

形成能

-0.0774

eV/atom

校正后总能量

-58.3938

原始总能量

-58.3938

电子结构

间接带隙

0.0000

直接带隙

0.0059

费米能级态密度

20.0173

总磁矩

-0.0004

μB

其他信息

原型 ID

AB3C6_322_spg11

分解产物

Pm2DyMg3 PmMg3

计算时间

2023-10-11 17:38:30

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: agm006088068).

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 agm006088068
data_agm006088068
_cell_length_a     5.31502
_cell_length_b     9.40108
_cell_length_c     11.36758
_cell_angle_alpha  105.37739
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       547.66840
_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
  Pm1 Pm 0.25000 0.53833 0.39550 1.00000
  Pm2 Pm 0.75000 0.46167 0.60450 1.00000
  Pm3 Pm 0.25000 0.35063 0.79112 1.00000
  Pm4 Pm 0.75000 0.64937 0.20888 1.00000
  Pm5 Pm 0.25000 0.75405 0.00558 1.00000
  Pm6 Pm 0.75000 0.24595 0.99442 1.00000
  Dy1 Dy 0.25000 0.95040 0.60117 1.00000
  Dy2 Dy 0.75000 0.04960 0.39883 1.00000
  Mg1 Mg 0.25000 0.43955 0.09793 1.00000
  Mg2 Mg 0.75000 0.56045 0.90207 1.00000
  Mg3 Mg 0.25000 0.14511 0.19226 1.00000
  Mg4 Mg 0.75000 0.85489 0.80774 1.00000
  Mg5 Mg 0.25000 0.66749 0.70753 1.00000
  Mg6 Mg 0.75000 0.33251 0.29247 1.00000
  Mg7 Mg 0.25000 0.23751 0.48642 1.00000
  Mg8 Mg 0.75000 0.76249 0.51358 1.00000
  Mg9 Mg 0.25000 0.86254 0.30445 1.00000
  Mg10 Mg 0.75000 0.13746 0.69555 1.00000
  Mg11 Mg 0.25000 0.04564 0.89743 1.00000
  Mg12 Mg 0.75000 0.95436 0.10257 1.00000

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