Navigation

HEAS Data Platform · Materials Science Database

Pr4Y2Tm

Alexandria ALEX

Alex-ID: agm003440643 · Space group: Cmmm (#65)

Basic Information

Formula
Pr4Y2Tm
Alex-ID
agm003440643
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
247.81
ų
Cell a
6.0723
Å
Cell b
6.2209
Å
Cell c
7.2601
Å
α angle
115.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Y2Tm
Pr
4.00 · 57.1%
Y
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.4842
eV/atom
Formation energy
0.4796
eV/atom
Corrected total energy
-33.1765
eV
Raw total energy
-33.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_936_spg65

Decomposition

PrY2 YTm2 Pr

Computed at

2022-02-20 04:59:55.908254

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: agm003440643).

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 agm003440643
data_agm003440643
_cell_length_a     6.07232
_cell_length_b     6.22088
_cell_length_c     7.26014
_cell_angle_alpha  115.36778
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.80901
_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 0.50000 0.63618 0.27235 1.00000
  Pr2 Pr 0.00000 0.80874 0.61748 1.00000
  Pr3 Pr 0.50000 0.36382 0.72765 1.00000
  Pr4 Pr 0.00000 0.19126 0.38252 1.00000
  Y1 Y 0.50000 0.11326 0.22651 1.00000
  Y2 Y 0.50000 0.88674 0.77349 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
Get direct link