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PmHoEr4

Alexandria ALEX

Alex-ID: agm093732124 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
PmHoEr4
Alex-ID
agm093732124
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
189.78
ų
Cell a
3.6042
Å
Cell b
5.6169
Å
Cell c
9.5458
Å
α angle
90.00
°
β angle
100.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHoEr4
Pm
1.00 · 16.7%
Ho
1.00 · 16.7%
Er
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-27.5275
eV
Raw total energy
-27.5275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.9224
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_515_spg8

Decomposition

Pm2Er7 Pm2Ho5Er2 HoEr5

Computed at

2025-04-16 17:09:57

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: agm093732124).

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 agm093732124
data_agm093732124
_cell_length_a     3.60418
_cell_length_b     5.61689
_cell_length_c     9.54581
_cell_angle_alpha  90.00000
_cell_angle_beta   100.87902
_cell_angle_gamma  90.00000
_cell_volume       189.77514
_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 0.61220 0.50000 0.21165 1.00000
  Ho1 Ho 0.16737 0.00000 0.32280 1.00000
  Er1 Er 0.94433 0.50000 0.87452 1.00000
  Er2 Er 0.83439 0.00000 0.65657 1.00000
  Er3 Er 0.28051 0.50000 0.54688 1.00000
  Er4 Er 0.49837 0.00000 0.98427 1.00000
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