Pm2Nd12Y

Alexandria ALEX

Alex-ID: agm005772472 · 空间群: Cmme (#67)

Alexandria Database API

基础信息

化学式

Pm2Nd12Y

Alex-ID

agm005772472

元素数

位点数

空间群

Cmme (#67)

晶系

orthorhombic

体积

1,067.68

Å³

晶胞参数 a

6.8807

晶胞参数 b

6.8807

晶胞参数 c

25.1999

α 角

90.00

β 角

90.00

γ 角

116.50

组成

元素组成（原子分数）

组成信息

化学式

Pm2Nd12Y

4.00 · 13.3%

24.00 · 80.0%

2.00 · 6.7%

能量与稳定性

凸包上方能量

0.1549

eV/atom

形成能

0.1531

eV/atom

校正后总能量

-141.8727

原始总能量

-141.8727

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

44.5712

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_71_spg67

分解产物

PmNd3Y4 Pm2Nd Nd

计算时间

2023-07-18 13:09:21.873946

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: agm005772472).

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 agm005772472
data_agm005772472
_cell_length_a     6.88068
_cell_length_b     6.88068
_cell_length_c     25.19987
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  116.50320
_cell_volume       1067.67837
_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 0.50000 1.00000 0.26726 1.00000
  Pm2 Pm 1.00000 0.50000 0.27328 1.00000
  Pm3 Pm 0.00000 0.50000 0.73274 1.00000
  Pm4 Pm 0.50000 0.00000 0.72672 1.00000
  Nd1 Nd 0.50000 0.50000 0.80101 1.00000
  Nd2 Nd 0.00000 0.00000 0.80101 1.00000
  Nd3 Nd 0.75152 0.74848 0.92532 1.00000
  Nd4 Nd 0.25172 0.75172 0.87135 1.00000
  Nd5 Nd 1.00000 1.00000 0.32597 1.00000
  Nd6 Nd 0.24828 0.74828 0.12865 1.00000
  Nd7 Nd 0.77053 0.27053 0.58259 1.00000
  Nd8 Nd 0.50000 0.50000 0.32597 1.00000
  Nd9 Nd 0.24848 0.25152 0.92532 1.00000
  Nd10 Nd 0.74848 0.75152 0.07468 1.00000
  Nd11 Nd 0.27434 0.22566 0.55994 1.00000
  Nd12 Nd 0.72947 0.22947 0.41741 1.00000
  Nd13 Nd 0.00000 0.00000 0.67403 1.00000
  Nd14 Nd 0.22566 0.27434 0.44006 1.00000
  Nd15 Nd 0.25152 0.24848 0.07468 1.00000
  Nd16 Nd 0.77434 0.72566 0.44006 1.00000
  Nd17 Nd 0.72566 0.77434 0.55994 1.00000
  Nd18 Nd 1.00000 1.00000 0.19899 1.00000
  Nd19 Nd 0.22947 0.72947 0.58259 1.00000
  Nd20 Nd 0.50000 0.50000 0.67403 1.00000
  Nd21 Nd 0.74828 0.24828 0.87135 1.00000
  Nd22 Nd 0.50000 0.50000 0.19899 1.00000
  Nd23 Nd 0.27053 0.77053 0.41741 1.00000
  Nd24 Nd 0.75172 0.25172 0.12865 1.00000
  Y1 Y 0.50000 0.00000 0.99945 1.00000
  Y2 Y 1.00000 0.50000 0.00055 1.00000

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