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Pm3(PrEr2)2

Alexandria ALEX

Alex-ID: agm003333653 · Space group: C2/c (#15)

Basic Information

Formula
Pm3(PrEr2)2
Alex-ID
agm003333653
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
593.42
ų
Cell a
6.1480
Å
Cell b
11.3647
Å
Cell c
11.3647
Å
α angle
61.88
°
β angle
62.90
°
γ angle
62.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PrEr2)2
Pm
6.00 · 33.3%
Pr
4.00 · 22.2%
Er
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-82.4078
eV
Raw total energy
-82.4078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5917
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Pm2PrEr6 Pm2Pr Pr

Computed at

2022-01-30 02:32:16.536667

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: agm003333653).

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 agm003333653
data_agm003333653
_cell_length_a     6.14797
_cell_length_b     11.36467
_cell_length_c     11.36467
_cell_angle_alpha  61.88412
_cell_angle_beta   62.90300
_cell_angle_gamma  62.90300
_cell_volume       593.41892
_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 0.77652 0.06313 0.26388 1.00000
  Pm2 Pm 0.72348 0.73612 0.93687 1.00000
  Pm3 Pm 0.22348 0.93687 0.73612 1.00000
  Pm4 Pm 0.27652 0.26388 0.06313 1.00000
  Pm5 Pm 0.25000 0.60210 0.39790 1.00000
  Pm6 Pm 0.75000 0.39790 0.60210 1.00000
  Pr1 Pr 0.42713 0.23618 0.51594 1.00000
  Pr2 Pr 0.07287 0.48405 0.76382 1.00000
  Pr3 Pr 0.57287 0.76382 0.48406 1.00000
  Pr4 Pr 0.92713 0.51595 0.23618 1.00000
  Er1 Er 0.42625 0.91018 0.18324 1.00000
  Er2 Er 0.07375 0.81676 0.08982 1.00000
  Er3 Er 0.57375 0.08982 0.81676 1.00000
  Er4 Er 0.92625 0.18324 0.91018 1.00000
  Er5 Er 0.09144 0.14259 0.41668 1.00000
  Er6 Er 0.40856 0.58332 0.85741 1.00000
  Er7 Er 0.90856 0.85741 0.58332 1.00000
  Er8 Er 0.59144 0.41668 0.14259 1.00000
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