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PmErCo

Alexandria ALEX

Alex-ID: agm005676410 · Space group: C2/m (#12)

Basic Information

Formula
PmErCo
Alex-ID
agm005676410
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.33
ų
Cell a
3.6890
Å
Cell b
6.3846
Å
Cell c
6.9187
Å
α angle
96.16
°
β angle
74.54
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmErCo
Pm
2.00 · 33.3%
Er
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.1299
eV/atom
Corrected total energy
-33.6538
eV
Raw total energy
-33.6538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
5.1262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7727_spg2

Decomposition

ErCo Pm

Computed at

2023-06-17 06:25:54.871981

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: agm005676410).

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 agm005676410
data_agm005676410
_cell_length_a     3.68895
_cell_length_b     6.38458
_cell_length_c     6.91872
_cell_angle_alpha  96.15989
_cell_angle_beta   74.53844
_cell_angle_gamma  73.20818
_cell_volume       147.32812
_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 0.58482 0.24184 0.58852 1.00000
  Pm2 Pm 0.41518 0.75816 0.41148 1.00000
  Er1 Er 0.31156 0.26650 0.11038 1.00000
  Er2 Er 0.68844 0.73350 0.88962 1.00000
  Co1 Co 0.07565 0.03813 0.81057 1.00000
  Co2 Co 0.92435 0.96187 0.18943 1.00000
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