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Pr3Er5Mo

Alexandria ALEX

Alex-ID: agm072829083 · Space group: Cm (#8)

Basic Information

Formula
Pr3Er5Mo
Alex-ID
agm072829083
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
285.03
ų
Cell a
5.2874
Å
Cell b
7.3445
Å
Cell c
7.3445
Å
α angle
88.77
°
β angle
91.13
°
γ angle
91.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er5Mo
Pr
3.00 · 33.3%
Er
5.00 · 55.6%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
0.1721
eV/atom
Corrected total energy
-46.4479
eV
Raw total energy
-46.4479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
11.1764
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1352_spg35

Decomposition

Pr2Er7 Pr Mo

Computed at

2024-09-25 21:53:27.687784

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: agm072829083).

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 agm072829083
data_agm072829083
_cell_length_a     5.28736
_cell_length_b     7.34453
_cell_length_c     7.34446
_cell_angle_alpha  88.76739
_cell_angle_beta   91.13119
_cell_angle_gamma  91.12056
_cell_volume       285.03481
_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 0.00244 0.12025 0.81120 1.00000
  Pr2 Pr 0.97995 0.60760 0.73580 1.00000
  Pr3 Pr 0.97994 0.04498 0.29858 1.00000
  Er1 Er 0.04897 0.55449 0.24534 1.00000
  Er2 Er 0.49758 0.33872 0.54485 1.00000
  Er3 Er 0.49760 0.85395 0.02976 1.00000
  Er4 Er 0.51668 0.34790 0.03879 1.00000
  Er5 Er 0.47261 0.88216 0.57313 1.00000
  Mo1 Mo 0.57633 0.63366 0.32466 1.00000
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