Pr2Nd5Y

Alexandria ALEX

Alex-ID: agm012288720 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pr2Nd5Y

Alex-ID

agm012288720

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,125.88

Å³

晶胞参数 a

7.3871

晶胞参数 b

11.9178

晶胞参数 c

12.7886

α 角

90.00

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

Pr2Nd5Y

8.00 · 25.0%

20.00 · 62.5%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

0.0070

eV/atom

校正后总能量

-159.3482

原始总能量

-159.3482

电子结构

间接带隙

0.0000

直接带隙

0.0119

费米能级态密度

37.7003

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_390_spg14

分解产物

PrNd2 Pr3Nd3Y2 Nd

计算时间

2025-04-01 23:47:47

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: agm012288720).

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 agm012288720
data_agm012288720
_cell_length_a     7.38708
_cell_length_b     11.91780
_cell_length_c     12.78862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1125.88137
_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
  Pr1 Pr 0.00000 0.00018 0.25036 1.00000
  Pr2 Pr 0.00000 0.99982 0.74964 1.00000
  Pr3 Pr 0.00000 0.49982 0.75036 1.00000
  Pr4 Pr 0.00000 0.50018 0.24964 1.00000
  Pr5 Pr 0.74829 0.00000 0.00000 1.00000
  Pr6 Pr 0.25171 0.50000 0.50000 1.00000
  Pr7 Pr 0.25171 0.00000 0.00000 1.00000
  Pr8 Pr 0.74829 0.50000 0.50000 1.00000
  Nd1 Nd 0.74784 0.25021 0.16638 1.00000
  Nd2 Nd 0.74784 0.74979 0.83362 1.00000
  Nd3 Nd 0.25216 0.24979 0.66638 1.00000
  Nd4 Nd 0.25216 0.75021 0.33362 1.00000
  Nd5 Nd 0.25216 0.74979 0.83362 1.00000
  Nd6 Nd 0.25216 0.25021 0.16638 1.00000
  Nd7 Nd 0.74784 0.75021 0.33362 1.00000
  Nd8 Nd 0.74784 0.24979 0.66638 1.00000
  Nd9 Nd 0.50000 0.24957 0.41562 1.00000
  Nd10 Nd 0.50000 0.75043 0.58438 1.00000
  Nd11 Nd 0.50000 0.25043 0.91562 1.00000
  Nd12 Nd 0.50000 0.74957 0.08438 1.00000
  Nd13 Nd 0.00000 0.24961 0.41793 1.00000
  Nd14 Nd 0.00000 0.75039 0.58207 1.00000
  Nd15 Nd 0.00000 0.25039 0.91793 1.00000
  Nd16 Nd 0.00000 0.74961 0.08207 1.00000
  Nd17 Nd 0.74833 0.00000 0.50000 1.00000
  Nd18 Nd 0.25167 0.50000 0.00000 1.00000
  Nd19 Nd 0.25167 0.00000 0.50000 1.00000
  Nd20 Nd 0.74833 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50010 0.24955 1.00000
  Y2 Y 0.50000 0.49990 0.75045 1.00000
  Y3 Y 0.50000 0.99990 0.74955 1.00000
  Y4 Y 0.50000 0.00010 0.25045 1.00000

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