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Pm5Er6

Alexandria ALEX

Alex-ID: agm003293108 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Er6
Alex-ID
agm003293108
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.80
ų
Cell a
9.0367
Å
Cell b
7.9622
Å
Cell c
6.4015
Å
α angle
80.20
°
β angle
72.55
°
γ angle
55.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Er6
Pm
5.00 · 45.5%
Er
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
0.1379
eV/atom
Corrected total energy
-49.6136
eV
Raw total energy
-49.6136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_66_spg12

Decomposition

PmEr2 Pm

Computed at

2022-01-17 03:26:14.954188

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: agm003293108).

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 agm003293108
data_agm003293108
_cell_length_a     9.03666
_cell_length_b     7.96225
_cell_length_c     6.40153
_cell_angle_alpha  80.20000
_cell_angle_beta   72.54571
_cell_angle_gamma  55.42606
_cell_volume       361.79660
_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 0.00000 0.50000 1.00000
  Pm2 Pm 0.36923 0.26154 0.00000 1.00000
  Pm3 Pm 0.63077 0.73846 1.00000 1.00000
  Pm4 Pm 0.23894 0.52213 0.50000 1.00000
  Pm5 Pm 0.76106 0.47787 0.50000 1.00000
  Er1 Er 0.83859 1.00000 0.69319 1.00000
  Er2 Er 0.16141 0.00000 0.30681 1.00000
  Er3 Er 0.30396 0.74353 0.82545 1.00000
  Er4 Er 0.95251 0.74353 0.17455 1.00000
  Er5 Er 0.69604 0.25647 0.17455 1.00000
  Er6 Er 0.04749 0.25647 0.82545 1.00000
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