Navigation

HEAS Data Platform · Materials Science Database

Pr(Ho3Tm2)2

Alexandria ALEX

Alex-ID: agm006092166 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr(Ho3Tm2)2
Alex-ID
agm006092166
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
692.20
ų
Cell a
5.6233
Å
Cell b
5.5794
Å
Cell c
25.5425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Ho3Tm2)2
Pr
2.00 · 9.1%
Ho
12.00 · 54.5%
Tm
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
0.1243
eV/atom
Corrected total energy
-97.5486
eV
Raw total energy
-97.5486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
38.3372
Total magnetisation
0.0049
μB

Additional Information

Prototype ID

AB4C6_271_spg63

Decomposition

PrHo8 Pr2Ho7 HoTm5

Computed at

2023-10-07 23:52:39

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: agm006092166).

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 agm006092166
data_agm006092166
_cell_length_a     5.62334
_cell_length_b     5.57941
_cell_length_c     25.54247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.26081
_cell_volume       692.19630
_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 0.82429 0.64858 0.25000 1.00000
  Pr2 Pr 0.17571 0.35142 0.75000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.15656 0.31313 0.31998 1.00000
  Ho4 Ho 0.84344 0.68687 0.68002 1.00000
  Ho5 Ho 0.84344 0.68687 0.81998 1.00000
  Ho6 Ho 0.15656 0.31313 0.18002 1.00000
  Ho7 Ho 0.82402 0.64805 0.39942 1.00000
  Ho8 Ho 0.17598 0.35195 0.60058 1.00000
  Ho9 Ho 0.17598 0.35195 0.89942 1.00000
  Ho10 Ho 0.82402 0.64805 0.10058 1.00000
  Ho11 Ho 0.49044 0.98087 0.25000 1.00000
  Ho12 Ho 0.50956 0.01913 0.75000 1.00000
  Tm1 Tm 0.83690 0.67381 0.54168 1.00000
  Tm2 Tm 0.48861 0.97722 0.12129 1.00000
  Tm3 Tm 0.16310 0.32619 0.45832 1.00000
  Tm4 Tm 0.51139 0.02278 0.87871 1.00000
  Tm5 Tm 0.83690 0.67381 0.95832 1.00000
  Tm6 Tm 0.16310 0.32619 0.04168 1.00000
  Tm7 Tm 0.51139 0.02278 0.62129 1.00000
  Tm8 Tm 0.48861 0.97722 0.37871 1.00000
Get direct link