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PmGaTc

Alexandria ALEX

Alex-ID: agm005696995 · Space group: Imma (#74)

Basic Information

Formula
PmGaTc
Alex-ID
agm005696995
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
117.03
ų
Cell a
5.3604
Å
Cell b
5.4580
Å
Cell c
5.4580
Å
α angle
64.02
°
β angle
60.59
°
γ angle
60.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGaTc
Pm
2.00 · 33.3%
Ga
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.3743
eV/atom
Corrected total energy
-38.5374
eV
Raw total energy
-38.5374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
4.0035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PmGa Tc

Computed at

2023-06-17 10:17:59.196888

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: agm005696995).

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 agm005696995
data_agm005696995
_cell_length_a     5.36044
_cell_length_b     5.45801
_cell_length_c     5.45801
_cell_angle_alpha  64.02138
_cell_angle_beta   60.58962
_cell_angle_gamma  60.58962
_cell_volume       117.02965
_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
  Pm1 Pm 0.88625 0.36375 0.36375 1.00000
  Pm2 Pm 0.11375 0.63625 0.63625 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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