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Pr3TlGa

Alexandria ALEX

Alex-ID: agm005809440 · Space group: Fmmm (#69)

Basic Information

Formula
Pr3TlGa
Alex-ID
agm005809440
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
300.13
ų
Cell a
6.0715
Å
Cell b
6.0715
Å
Cell c
9.2416
Å
α angle
103.50
°
β angle
103.50
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TlGa
Pr
6.00 · 60.0%
Tl
2.00 · 20.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.3424
eV/atom
Corrected total energy
-42.9186
eV
Raw total energy
-42.9186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
11.2048
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

Pr5Ga3 Pr5Tl3 PrGa

Computed at

2023-07-03 23:34:16.610102

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: agm005809440).

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 agm005809440
data_agm005809440
_cell_length_a     6.07147
_cell_length_b     6.07147
_cell_length_c     9.24159
_cell_angle_alpha  103.49805
_cell_angle_beta   103.49804
_cell_angle_gamma  106.78740
_cell_volume       300.12828
_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 0.19111 0.69111 0.88206 1.00000
  Pr2 Pr 0.80889 0.30889 0.11794 1.00000
  Pr3 Pr 0.20344 0.09165 0.29514 1.00000
  Pr4 Pr 0.40835 0.29656 0.70486 1.00000
  Pr5 Pr 0.79656 0.90835 0.70486 1.00000
  Pr6 Pr 0.59165 0.70344 0.29514 1.00000
  Tl1 Tl 0.79687 0.29687 0.49971 1.00000
  Tl2 Tl 0.20313 0.70313 0.50029 1.00000
  Ga1 Ga 0.74998 0.75002 0.00000 1.00000
  Ga2 Ga 0.25002 0.24998 0.00000 1.00000
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