Navigation

HEAS Data Platform · Materials Science Database

Pr7Er12In

Alexandria ALEX

Alex-ID: agm005808693 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pr7Er12In
Alex-ID
agm005808693
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
638.42
ų
Cell a
6.1728
Å
Cell b
9.3891
Å
Cell c
12.8665
Å
α angle
61.88
°
β angle
76.10
°
γ angle
83.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Er12In
Pr
7.00 · 35.0%
Er
12.00 · 60.0%
In
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-91.2242
eV
Raw total energy
-91.2242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
26.5400
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB7C12_86_spg2

Decomposition

Pr2Er7 Pr3In Pr

Computed at

2023-07-15 21:08:25.817366

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: agm005808693).

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 agm005808693
data_agm005808693
_cell_length_a     6.17283
_cell_length_b     9.38910
_cell_length_c     12.86645
_cell_angle_alpha  61.87917
_cell_angle_beta   76.09939
_cell_angle_gamma  83.35510
_cell_volume       638.41550
_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 0.09953 0.70595 0.90159 1.00000
  Pr2 Pr 0.20391 0.39777 0.80177 1.00000
  Pr3 Pr 0.15554 0.04925 0.35067 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.84446 0.95075 0.64933 1.00000
  Pr6 Pr 0.79609 0.60223 0.19823 1.00000
  Pr7 Pr 0.90047 0.29405 0.09841 1.00000
  Er1 Er 0.75805 0.24860 0.75267 1.00000
  Er2 Er 0.45892 0.14438 0.04771 1.00000
  Er3 Er 0.59786 0.19732 0.40131 1.00000
  Er4 Er 0.94626 0.64880 0.54870 1.00000
  Er5 Er 0.29888 0.09985 0.70328 1.00000
  Er6 Er 0.64600 0.55361 0.85137 1.00000
  Er7 Er 0.35400 0.44639 0.14863 1.00000
  Er8 Er 0.70112 0.90015 0.29672 1.00000
  Er9 Er 0.05374 0.35120 0.45130 1.00000
  Er10 Er 0.40213 0.80268 0.59869 1.00000
  Er11 Er 0.54108 0.85562 0.95229 1.00000
  Er12 Er 0.24195 0.75140 0.24733 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link