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PmPrYEr3

Alexandria ALEX

Alex-ID: agm005024554 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmPrYEr3
Alex-ID
agm005024554
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
389.20
ų
Cell a
5.0630
Å
Cell b
7.9987
Å
Cell c
10.1313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrYEr3
Pm
2.00 · 16.7%
Pr
2.00 · 16.7%
Y
2.00 · 16.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-59.0648
eV
Raw total energy
-59.0648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
17.5933
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD3_465_spg63

Decomposition

Pm2PrEr6 PrY2

Computed at

2022-07-07 20:09:00.866315

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: agm005024554).

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 agm005024554
data_agm005024554
_cell_length_a     5.06297
_cell_length_b     7.99868
_cell_length_c     10.13130
_cell_angle_alpha  90.00005
_cell_angle_beta   90.00000
_cell_angle_gamma  108.45067
_cell_volume       389.19778
_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 0.50093 0.00185 0.75001 1.00000
  Pm2 Pm 0.49907 0.99815 0.24999 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.83140 0.66281 0.75001 1.00000
  Y2 Y 0.16860 0.33719 0.24999 1.00000
  Er1 Er 0.66862 0.33723 0.50012 1.00000
  Er2 Er 0.33138 0.66277 0.49988 1.00000
  Er3 Er 0.33138 0.66277 0.00012 1.00000
  Er4 Er 0.66862 0.33723 0.99988 1.00000
  Er5 Er 0.16795 0.33590 0.75002 1.00000
  Er6 Er 0.83205 0.66410 0.24998 1.00000
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