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Tb3PmGa3

Alexandria ALEX

Alex-ID: agm003545186 · Space group: P6_3/m (#176)

Basic Information

Formula
Tb3PmGa3
Alex-ID
agm003545186
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
357.36
ų
Cell a
4.7960
Å
Cell b
9.2757
Å
Cell c
9.2757
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmGa3
Tb
6.00 · 42.9%
Pm
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.4344
eV/atom
Corrected total energy
-61.5529
eV
Raw total energy
-61.5529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_30_spg176

Decomposition

PmGa Tb3Ga2

Computed at

2022-03-24 16:22:32.805753

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: agm003545186).

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 agm003545186
data_agm003545186
_cell_length_a     4.79600
_cell_length_b     9.27573
_cell_length_c     9.27573
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.35942
_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 0.75000 0.76119 0.74244 1.00000
  Tb2 Tb 0.75000 0.25756 0.01875 1.00000
  Tb3 Tb 0.75000 0.98125 0.23881 1.00000
  Tb4 Tb 0.25000 0.23881 0.25756 1.00000
  Tb5 Tb 0.25000 0.74244 0.98125 1.00000
  Tb6 Tb 0.25000 0.01875 0.76119 1.00000
  Pm1 Pm 0.25000 0.66667 0.33333 1.00000
  Pm2 Pm 0.75000 0.33333 0.66667 1.00000
  Ga1 Ga 0.25000 0.55053 0.60729 1.00000
  Ga2 Ga 0.25000 0.39271 0.94324 1.00000
  Ga3 Ga 0.25000 0.05676 0.44947 1.00000
  Ga4 Ga 0.75000 0.44947 0.39271 1.00000
  Ga5 Ga 0.75000 0.60729 0.05676 1.00000
  Ga6 Ga 0.75000 0.94324 0.55053 1.00000
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