Navigation

HEAS Data Platform · Materials Science Database

Pr2Er7Mn2

Alexandria ALEX

Alex-ID: agm008508326 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Er7Mn2
Alex-ID
agm008508326
Elements
3
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
640.59
ų
Cell a
8.0105
Å
Cell b
8.0105
Å
Cell c
15.3667
Å
α angle
77.36
°
β angle
77.36
°
γ angle
41.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er7Mn2
Pr
4.00 · 18.2%
Er
14.00 · 63.6%
Mn
4.00 · 18.2%

Energy & Stability

Energy above hull
0.2299
eV/atom
Formation energy
0.2256
eV/atom
Corrected total energy
-114.7312
eV
Raw total energy
-114.7312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
29.0297
Total magnetisation
4.2421
μB

Additional Information

Prototype ID

A2B2C7_1709_spg12

Decomposition

Pr2Er7 Er2Mn17 Pr

Computed at

2024-03-17 16:05:19.510135

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: agm008508326).

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 agm008508326
data_agm008508326
_cell_length_a     8.01045
_cell_length_b     8.01045
_cell_length_c     15.36671
_cell_angle_alpha  77.36181
_cell_angle_beta   77.36181
_cell_angle_gamma  41.93297
_cell_volume       640.59003
_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 0.89869 0.89879 0.43017 1.00000
  Pr2 Pr 0.10121 0.10131 0.06983 1.00000
  Pr3 Pr 0.89879 0.89869 0.93017 1.00000
  Pr4 Pr 0.10131 0.10121 0.56983 1.00000
  Er1 Er 0.64489 0.64478 0.40349 1.00000
  Er2 Er 0.89769 0.89772 0.21061 1.00000
  Er3 Er 0.28844 0.28846 0.38498 1.00000
  Er4 Er 0.50001 0.49999 0.25000 1.00000
  Er5 Er 0.64478 0.64489 0.90349 1.00000
  Er6 Er 0.89772 0.89769 0.71061 1.00000
  Er7 Er 0.28846 0.28844 0.88498 1.00000
  Er8 Er 0.71154 0.71156 0.11502 1.00000
  Er9 Er 0.10228 0.10231 0.28939 1.00000
  Er10 Er 0.35522 0.35511 0.09651 1.00000
  Er11 Er 0.49999 0.50001 0.75000 1.00000
  Er12 Er 0.71156 0.71154 0.61502 1.00000
  Er13 Er 0.10231 0.10228 0.78939 1.00000
  Er14 Er 0.35511 0.35522 0.59651 1.00000
  Mn1 Mn 0.00002 0.50004 0.25002 1.00000
  Mn2 Mn 0.50004 0.00002 0.75002 1.00000
  Mn3 Mn 0.49996 0.99998 0.24998 1.00000
  Mn4 Mn 0.99998 0.49996 0.74998 1.00000
Get direct link