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PmEr4Co

Alexandria ALEX

Alex-ID: agm005882829 · Space group: C2/m (#12)

Basic Information

Formula
PmEr4Co
Alex-ID
agm005882829
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.68
ų
Cell a
6.1864
Å
Cell b
3.5270
Å
Cell c
8.4908
Å
α angle
78.01
°
β angle
105.62
°
γ angle
73.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr4Co
Pm
1.00 · 16.7%
Er
4.00 · 66.7%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.0472
eV/atom
Corrected total energy
-30.4091
eV
Raw total energy
-30.4091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
7.6388
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

PmEr2 Er3Co Pm

Computed at

2023-08-05 00:20:46.007538

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: agm005882829).

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 agm005882829
data_agm005882829
_cell_length_a     6.18641
_cell_length_b     3.52696
_cell_length_c     8.49079
_cell_angle_alpha  78.01391
_cell_angle_beta   105.61868
_cell_angle_gamma  73.42453
_cell_volume       162.68311
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.55082 0.12057 0.21005 1.00000
  Er2 Er 0.12835 0.24602 0.38042 1.00000
  Er3 Er 0.87165 0.75398 0.61958 1.00000
  Er4 Er 0.44918 0.87943 0.78995 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
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