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PmEr6

Alexandria ALEX

Alex-ID: agm043299405 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PmEr6
Alex-ID
agm043299405
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.44
ų
Cell a
20.0927
Å
Cell b
20.0927
Å
Cell c
20.0927
Å
α angle
10.14
°
β angle
10.14
°
γ angle
10.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr6
Pm
1.00 · 14.3%
Er
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
0.0628
eV/atom
Corrected total energy
-31.6883
eV
Raw total energy
-31.6883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.2765
Total magnetisation
0.0246
μB

Additional Information

Prototype ID

AB6_50_spg166

Decomposition

PmEr8 Pm2Er7

Computed at

2025-05-08 03:23:37

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: agm043299405).

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 agm043299405
data_agm043299405
_cell_length_a     20.09272
_cell_length_b     20.09272
_cell_length_c     20.09272
_cell_angle_alpha  10.14296
_cell_angle_beta   10.14296
_cell_angle_gamma  10.14296
_cell_volume       218.43513
_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 0.57085 0.57085 0.57085 1.00000
  Er2 Er 0.42915 0.42915 0.42915 1.00000
  Er3 Er 0.85693 0.85693 0.85693 1.00000
  Er4 Er 0.71517 0.71517 0.71517 1.00000
  Er5 Er 0.28483 0.28483 0.28483 1.00000
  Er6 Er 0.14307 0.14307 0.14307 1.00000
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