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TbPmGa4

Alexandria ALEX

Alex-ID: agm016040992 · Space group: Immm (#71)

Basic Information

Formula
TbPmGa4
Alex-ID
agm016040992
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
130.52
ų
Cell a
5.9547
Å
Cell b
5.9547
Å
Cell c
5.9547
Å
α angle
138.16
°
β angle
103.70
°
γ angle
91.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmGa4
Tb
1.00 · 16.7%
Pm
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.6717
eV/atom
Corrected total energy
-25.5305
eV
Raw total energy
-25.5305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
2.5354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_600_spg12

Decomposition

TbGa2 PmGa2

Computed at

2025-02-26 06:45:34

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: agm016040992).

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 agm016040992
data_agm016040992
_cell_length_a     5.95471
_cell_length_b     5.95471
_cell_length_c     5.95471
_cell_angle_alpha  138.16262
_cell_angle_beta   103.70185
_cell_angle_gamma  91.03650
_cell_volume       130.51686
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.08428 0.25094 0.83334 1.00000
  Ga2 Ga 0.91572 0.74906 0.16666 1.00000
  Ga3 Ga 0.41760 0.25094 0.16666 1.00000
  Ga4 Ga 0.58240 0.74906 0.83334 1.00000
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