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Tb2Pm2Ga4Cu

Alexandria ALEX

Alex-ID: agm004567971 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Pm2Ga4Cu
Alex-ID
agm004567971
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.36
ų
Cell a
6.5847
Å
Cell b
6.5847
Å
Cell c
6.5847
Å
α angle
97.99
°
β angle
115.50
°
γ angle
115.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Ga4Cu
Tb
2.00 · 22.2%
Pm
2.00 · 22.2%
Ga
4.00 · 44.4%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2699
eV/atom
Formation energy
-0.3119
eV/atom
Corrected total energy
-37.8499
eV
Raw total energy
-37.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
7.8736
Total magnetisation
0.2917
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

TbPmGa2 TbGaCu PmGa

Computed at

2022-06-19 12:36:48.809717

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: agm004567971).

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 agm004567971
data_agm004567971
_cell_length_a     6.58475
_cell_length_b     6.58475
_cell_length_c     6.58475
_cell_angle_alpha  97.98536
_cell_angle_beta   115.50183
_cell_angle_gamma  115.50183
_cell_volume       213.36201
_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 0.75000 0.25000 1.00000
  Tb2 Tb 0.50000 0.25000 0.75000 1.00000
  Pm1 Pm 0.00000 0.68919 0.68919 1.00000
  Pm2 Pm 1.00000 0.31081 0.31081 1.00000
  Ga1 Ga 0.00000 0.76303 0.23697 1.00000
  Ga2 Ga 0.52605 0.76303 0.76303 1.00000
  Ga3 Ga 0.00000 0.23697 0.76303 1.00000
  Ga4 Ga 0.47395 0.23697 0.23697 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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