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Pr2TmAu2

Alexandria ALEX

Alex-ID: agm005905855 · Space group: P4/mbm (#127)

Basic Information

Formula
Pr2TmAu2
Alex-ID
agm005905855
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
275.50
ų
Cell a
4.8562
Å
Cell b
7.5320
Å
Cell c
7.5320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2TmAu2
Pr
4.00 · 40.0%
Tm
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.6383
eV/atom
Corrected total energy
-47.5716
eV
Raw total energy
-47.5716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Pr2Au TmAu

Computed at

2023-08-04 05:32:25.254284

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: agm005905855).

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 agm005905855
data_agm005905855
_cell_length_a     4.85618
_cell_length_b     7.53204
_cell_length_c     7.53204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.49884
_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 0.16423 0.66423 1.00000
  Pr2 Pr 0.50000 0.66423 0.83577 1.00000
  Pr3 Pr 0.50000 0.83577 0.33577 1.00000
  Pr4 Pr 0.50000 0.33577 0.16423 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.36259 0.86259 1.00000
  Au2 Au 0.00000 0.86259 0.63741 1.00000
  Au3 Au 0.00000 0.63741 0.13741 1.00000
  Au4 Au 0.00000 0.13741 0.36259 1.00000
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