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Pm2Pr7Y

Alexandria ALEX

Alex-ID: agm048725151 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Pr7Y
Alex-ID
agm048725151
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
355.34
ų
Cell a
6.3813
Å
Cell b
6.3942
Å
Cell c
9.7770
Å
α angle
102.68
°
β angle
108.97
°
γ angle
99.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr7Y
Pm
2.00 · 20.0%
Pr
7.00 · 70.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-49.3039
eV
Raw total energy
-49.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
15.7672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_437_spg12

Decomposition

PmPr3Y4 Pm2Pr Pr

Computed at

2025-04-01 23:33:26

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048725151).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm048725151
data_agm048725151
_cell_length_a     6.38125
_cell_length_b     6.39421
_cell_length_c     9.77699
_cell_angle_alpha  102.68162
_cell_angle_beta   108.97033
_cell_angle_gamma  99.73586
_cell_volume       355.33901
_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 0.20000 0.99959 0.39970 1.00000
  Pm2 Pm 0.80000 0.00041 0.60030 1.00000
  Pr1 Pr 0.39912 0.49875 0.29984 1.00000
  Pr2 Pr 0.60088 0.50125 0.70016 1.00000
  Pr3 Pr 0.19816 0.49833 0.89988 1.00000
  Pr4 Pr 0.80184 0.50167 0.10012 1.00000
  Pr5 Pr 0.40007 0.99984 0.80036 1.00000
  Pr6 Pr 0.59993 0.00016 0.19964 1.00000
  Pr7 Pr 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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