Navigation

HEAS Data Platform · Materials Science Database

Pm3(HoEr4)2

Alexandria ALEX

Alex-ID: agm010224329 · Space group: P-1 (#2)

Basic Information

Formula
Pm3(HoEr4)2
Alex-ID
agm010224329
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
408.16
ų
Cell a
6.1247
Å
Cell b
7.9110
Å
Cell c
9.3803
Å
α angle
114.89
°
β angle
96.10
°
γ angle
82.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(HoEr4)2
Pm
3.00 · 23.1%
Ho
2.00 · 15.4%
Er
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-59.6238
eV
Raw total energy
-59.6238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2369
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A2B3C8_281_spg10

Decomposition

Pm2Er7 Pm2Ho5Er2 PmEr2

Computed at

2024-05-15 09:16:51.425987

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: agm010224329).

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 agm010224329
data_agm010224329
_cell_length_a     6.12468
_cell_length_b     7.91096
_cell_length_c     9.38030
_cell_angle_alpha  114.88856
_cell_angle_beta   96.10461
_cell_angle_gamma  82.59073
_cell_volume       408.15701
_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
  Pm2 Pm 0.23023 0.53744 0.92159 1.00000
  Pm3 Pm 0.76977 0.46256 0.07841 1.00000
  Ho1 Ho 0.38499 0.23024 0.53738 1.00000
  Ho2 Ho 0.61501 0.76976 0.46262 1.00000
  Er1 Er 0.53994 0.92503 0.15616 1.00000
  Er2 Er 0.46006 0.07497 0.84384 1.00000
  Er3 Er 0.07853 0.84761 0.31011 1.00000
  Er4 Er 0.92147 0.15239 0.68989 1.00000
  Er5 Er 0.69023 0.61531 0.76657 1.00000
  Er6 Er 0.15314 0.69212 0.61354 1.00000
  Er7 Er 0.84686 0.30788 0.38646 1.00000
  Er8 Er 0.30977 0.38469 0.23343 1.00000
Get direct link