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PmEr3Os

Alexandria ALEX

Alex-ID: agm005804764 · Space group: C2/m (#12)

Basic Information

Formula
PmEr3Os
Alex-ID
agm005804764
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.07
ų
Cell a
3.6120
Å
Cell b
9.5119
Å
Cell c
8.8381
Å
α angle
105.42
°
β angle
101.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr3Os
Pm
2.00 · 20.0%
Er
6.00 · 60.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2715
eV/atom
Formation energy
0.0355
eV/atom
Corrected total energy
-58.9826
eV
Raw total energy
-58.9826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.9291
Total magnetisation
0.0978
μB

Additional Information

Prototype ID

ABC3_2567_spg12

Decomposition

Er3Os Pm

Computed at

2023-07-05 10:34:50.939375

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: agm005804764).

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 agm005804764
data_agm005804764
_cell_length_a     3.61205
_cell_length_b     9.51189
_cell_length_c     8.83809
_cell_angle_alpha  105.42056
_cell_angle_beta   101.79119
_cell_angle_gamma  90.00000
_cell_volume       286.06983
_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 0.69375 0.31020 0.38751 1.00000
  Pm2 Pm 0.30625 0.68980 0.61249 1.00000
  Er1 Er 0.00102 0.17507 0.00204 1.00000
  Er2 Er 0.99898 0.82493 0.99796 1.00000
  Er3 Er 0.31588 0.12612 0.63175 1.00000
  Er4 Er 0.68412 0.87388 0.36825 1.00000
  Er5 Er 0.09692 0.54551 0.19384 1.00000
  Er6 Er 0.90308 0.45449 0.80616 1.00000
  Os1 Os 0.86354 0.93692 0.72708 1.00000
  Os2 Os 0.13646 0.06308 0.27292 1.00000
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