Navigation

HEAS Data Platform · Materials Science Database

Pr6YHo3Tm2

Alexandria ALEX

Alex-ID: agm004633451 · Space group: C2/m (#12)

Basic Information

Formula
Pr6YHo3Tm2
Alex-ID
agm004633451
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.40
ų
Cell a
6.2910
Å
Cell b
6.2910
Å
Cell c
11.8386
Å
α angle
95.07
°
β angle
95.07
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6YHo3Tm2
Pr
6.00 · 50.0%
Y
1.00 · 8.3%
Ho
3.00 · 25.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-57.6627
eV
Raw total energy
-57.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
12.4337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

HoTm5 Pr2Ho7 PrYHo Pr

Computed at

2022-06-30 23:09:54.890700

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: agm004633451).

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 agm004633451
data_agm004633451
_cell_length_a     6.29095
_cell_length_b     6.29095
_cell_length_c     11.83856
_cell_angle_alpha  95.07324
_cell_angle_beta   95.07324
_cell_angle_gamma  119.99029
_cell_volume       399.39837
_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 0.91654 0.58199 0.75019 1.00000
  Pr2 Pr 0.74906 0.74906 0.24982 1.00000
  Pr3 Pr 0.08346 0.41801 0.24981 1.00000
  Pr4 Pr 0.58199 0.91654 0.75019 1.00000
  Pr5 Pr 0.25094 0.25094 0.75018 1.00000
  Pr6 Pr 0.41801 0.08346 0.24981 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.16676 0.83324 0.50000 1.00000
  Ho2 Ho 0.83324 0.16676 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33336 0.66664 0.00000 1.00000
  Tm2 Tm 0.66664 0.33336 0.00000 1.00000
Get direct link