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TbPm7Ga4

Alexandria ALEX

Alex-ID: agm003667082 · Space group: C2/m (#12)

Basic Information

Formula
TbPm7Ga4
Alex-ID
agm003667082
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.66
ų
Cell a
5.6093
Å
Cell b
9.2146
Å
Cell c
7.4732
Å
α angle
77.37
°
β angle
67.96
°
γ angle
72.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm7Ga4
Tb
1.00 · 8.3%
Pm
7.00 · 58.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2141
eV/atom
Formation energy
-0.2037
eV/atom
Corrected total energy
-52.4478
eV
Raw total energy
-52.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
12.6086
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm5Ga3 Tb3Ga2 Pm

Computed at

2022-04-08 23:12:09.476527

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: agm003667082).

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 agm003667082
data_agm003667082
_cell_length_a     5.60930
_cell_length_b     9.21463
_cell_length_c     7.47321
_cell_angle_alpha  77.36770
_cell_angle_beta   67.95751
_cell_angle_gamma  72.27977
_cell_volume       338.65526
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.79377 0.87981 0.53265 1.00000
  Pm2 Pm 0.20623 0.12019 0.46735 1.00000
  Pm3 Pm 0.06520 0.61329 0.25630 1.00000
  Pm4 Pm 0.93480 0.38671 0.74370 1.00000
  Pm5 Pm 0.29492 0.64459 0.76557 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.70508 0.35541 0.23443 1.00000
  Ga1 Ga 0.55372 0.24164 0.65092 1.00000
  Ga2 Ga 0.44628 0.75836 0.34908 1.00000
  Ga3 Ga 0.67857 0.66953 0.97332 1.00000
  Ga4 Ga 0.32143 0.33047 0.02668 1.00000
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