Navigation

HEAS Data Platform · Materials Science Database

Pm4Pr3Ho2

Alexandria ALEX

Alex-ID: agm005590761 · Space group: P-1 (#2)

Basic Information

Formula
Pm4Pr3Ho2
Alex-ID
agm005590761
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.92
ų
Cell a
6.3024
Å
Cell b
6.3119
Å
Cell c
13.1367
Å
α angle
118.60
°
β angle
103.99
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr3Ho2
Pm
4.00 · 44.4%
Pr
3.00 · 33.3%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-42.3578
eV
Raw total energy
-42.3578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0654
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

Pm2Ho7 Pm2Pr Pr

Computed at

2023-06-28 00:05:48.616119

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: agm005590761).

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 agm005590761
data_agm005590761
_cell_length_a     6.30242
_cell_length_b     6.31191
_cell_length_c     13.13666
_cell_angle_alpha  118.59978
_cell_angle_beta   103.98788
_cell_angle_gamma  119.97514
_cell_volume       307.91737
_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 0.66486 0.33078 0.99991 1.00000
  Pm2 Pm 0.33514 0.66922 0.00009 1.00000
  Pm3 Pm 0.89008 0.77932 0.66603 1.00000
  Pm4 Pm 0.10992 0.22068 0.33397 1.00000
  Pr1 Pr 0.55385 0.10930 0.66531 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.44615 0.89070 0.33469 1.00000
  Ho1 Ho 0.77927 0.55803 0.33473 1.00000
  Ho2 Ho 0.22073 0.44197 0.66527 1.00000
Get direct link