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PmEr2Al3

Alexandria ALEX

Alex-ID: agm034132884 · Space group: Cmmm (#65)

Basic Information

Formula
PmEr2Al3
Alex-ID
agm034132884
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.44
ų
Cell a
8.0774
Å
Cell b
8.0774
Å
Cell c
3.6154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2Al3
Pm
1.00 · 16.7%
Er
2.00 · 33.3%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.3772
eV/atom
Corrected total energy
-27.3760
eV
Raw total energy
-27.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
2.3422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

ErAl PmAl

Computed at

2025-04-13 14:55:47

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: agm034132884).

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 agm034132884
data_agm034132884
_cell_length_a     8.07741
_cell_length_b     8.07741
_cell_length_c     3.61540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15793
_cell_volume       141.43942
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.16542 0.83458 0.00000 1.00000
  Er2 Er 0.83458 0.16542 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.67184 0.32816 0.50000 1.00000
  Al3 Al 0.32816 0.67184 0.50000 1.00000
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