Navigation

HEAS Data Platform · Materials Science Database

Pm3Ho5Er2

Alexandria ALEX

Alex-ID: agm005603563 · Space group: C2/c (#15)

Basic Information

Formula
Pm3Ho5Er2
Alex-ID
agm005603563
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
655.98
ų
Cell a
9.4304
Å
Cell b
9.3965
Å
Cell c
11.0904
Å
α angle
125.15
°
β angle
125.22
°
γ angle
69.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho5Er2
Pm
6.00 · 30.0%
Ho
10.00 · 50.0%
Er
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
0.1961
eV/atom
Corrected total energy
-88.6181
eV
Raw total energy
-88.6181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
35.1954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pm2Ho5Er2 Pm3Ho5 PmEr2

Computed at

2023-06-25 04:19:56.003425

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: agm005603563).

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 agm005603563
data_agm005603563
_cell_length_a     9.43042
_cell_length_b     9.39647
_cell_length_c     11.09042
_cell_angle_alpha  125.14981
_cell_angle_beta   125.21872
_cell_angle_gamma  69.04011
_cell_volume       655.97622
_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 0.23424 0.98424 0.96848 1.00000
  Pm2 Pm 0.76576 0.01576 0.03152 1.00000
  Pm3 Pm 0.73232 0.47484 0.25237 1.00000
  Pm4 Pm 0.26768 0.52516 0.74763 1.00000
  Pm5 Pm 0.02005 0.77753 0.25237 1.00000
  Pm6 Pm 0.97995 0.22247 0.74763 1.00000
  Ho1 Ho 0.27170 0.52170 0.04339 1.00000
  Ho2 Ho 0.72830 0.47830 0.95661 1.00000
  Ho3 Ho 0.02705 0.77705 0.55409 1.00000
  Ho4 Ho 0.53010 0.28010 0.56021 1.00000
  Ho5 Ho 0.97295 0.22295 0.44591 1.00000
  Ho6 Ho 0.46990 0.71990 0.43979 1.00000
  Ho7 Ho 0.85029 0.60282 0.72345 1.00000
  Ho8 Ho 0.14971 0.39718 0.27655 1.00000
  Ho9 Ho 0.37316 0.12064 0.72345 1.00000
  Ho10 Ho 0.62684 0.87936 0.27655 1.00000
  Er1 Er 0.76957 0.01211 0.73407 1.00000
  Er2 Er 0.23043 0.98789 0.26593 1.00000
  Er3 Er 0.46450 0.72195 0.73407 1.00000
  Er4 Er 0.53550 0.27805 0.26593 1.00000
Get direct link