Navigation

HEAS Data Platform · Materials Science Database

Pr3(HoTm)2

Alexandria ALEX

Alex-ID: agm008802736 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(HoTm)2
Alex-ID
agm008802736
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.96
ų
Cell a
8.0364
Å
Cell b
8.0364
Å
Cell c
8.7971
Å
α angle
68.62
°
β angle
111.38
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(HoTm)2
Pr
3.00 · 42.9%
Ho
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-32.2752
eV
Raw total energy
-32.2752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5054
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2025-05-27 08:26:32

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: agm008802736).

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 agm008802736
data_agm008802736
_cell_length_a     8.03635
_cell_length_b     8.03635
_cell_length_c     8.79713
_cell_angle_alpha  68.62230
_cell_angle_beta   111.37770
_cell_angle_gamma  154.12388
_cell_volume       229.95855
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.71689 0.28311 0.64902 1.00000
  Pr3 Pr 0.28311 0.71689 0.35098 1.00000
  Ho1 Ho 0.85857 0.14143 0.06945 1.00000
  Ho2 Ho 0.14143 0.85857 0.93055 1.00000
  Tm1 Tm 0.56888 0.43112 0.20784 1.00000
  Tm2 Tm 0.43112 0.56888 0.79216 1.00000
Get direct link