Navigation

HEAS Data Platform · Materials Science Database

PrTmAu2

Alexandria ALEX

Alex-ID: agm069702285 · Space group: P2_1/m (#11)

Basic Information

Formula
PrTmAu2
Alex-ID
agm069702285
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.54
ų
Cell a
5.7568
Å
Cell b
4.7324
Å
Cell c
7.6411
Å
α angle
90.00
°
β angle
105.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmAu2
Pr
2.00 · 25.0%
Tm
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.8398
eV/atom
Corrected total energy
-38.3391
eV
Raw total energy
-38.3391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1221
eV
DOS at Fermi level
5.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_293_spg11

Decomposition

TmAu PrAu

Computed at

2025-07-01 08:59:07

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: agm069702285).

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 agm069702285
data_agm069702285
_cell_length_a     5.75675
_cell_length_b     4.73237
_cell_length_c     7.64107
_cell_angle_alpha  90.00000
_cell_angle_beta   105.55268
_cell_angle_gamma  90.00000
_cell_volume       200.54436
_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 0.72469 0.25000 0.93487 1.00000
  Pr2 Pr 0.27531 0.75000 0.06513 1.00000
  Tm1 Tm 0.27650 0.75000 0.56111 1.00000
  Tm2 Tm 0.72350 0.25000 0.43889 1.00000
  Au1 Au 0.17062 0.25000 0.76956 1.00000
  Au2 Au 0.82938 0.75000 0.23044 1.00000
  Au3 Au 0.81639 0.75000 0.68591 1.00000
  Au4 Au 0.18361 0.25000 0.31409 1.00000
Get direct link