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PrY3Tm4

Alexandria ALEX

Alex-ID: agm017167806 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PrY3Tm4
Alex-ID
agm017167806
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.03
ų
Cell a
11.9993
Å
Cell b
11.9993
Å
Cell c
6.1598
Å
α angle
75.15
°
β angle
104.85
°
γ angle
162.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY3Tm4
Pr
1.00 · 12.5%
Y
3.00 · 37.5%
Tm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-42.0146
eV
Raw total energy
-42.0146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
10.9168
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

PrY2 YTm2 Pr

Computed at

2025-07-01 13:55:01

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: agm017167806).

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 agm017167806
data_agm017167806
_cell_length_a     11.99927
_cell_length_b     11.99927
_cell_length_c     6.15976
_cell_angle_alpha  75.14599
_cell_angle_beta   104.85401
_cell_angle_gamma  162.88889
_cell_volume       252.02719
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.12698 0.87302 0.96342 1.00000
  Y3 Y 0.87302 0.12698 0.03658 1.00000
  Tm1 Tm 0.37326 0.62674 0.53848 1.00000
  Tm2 Tm 0.62674 0.37326 0.46152 1.00000
  Tm3 Tm 0.24950 0.75050 0.74751 1.00000
  Tm4 Tm 0.75050 0.24950 0.25249 1.00000
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