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TbBeGaPt2

Alexandria ALEX

Alex-ID: agm005017976 · Space group: I-4m2 (#119)

Basic Information

Formula
TbBeGaPt2
Alex-ID
agm005017976
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
87.76
ų
Cell a
3.8522
Å
Cell b
3.8522
Å
Cell c
6.5112
Å
α angle
107.21
°
β angle
107.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBeGaPt2
Tb
1.00 · 20.0%
Be
1.00 · 20.0%
Ga
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.8421
eV/atom
Corrected total energy
-27.7743
eV
Raw total energy
-27.7743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Tb3Ga6Pt5 TbGaPt TbBe2Pt3 Be2Pt

Computed at

2022-07-03 22:34:31.353751

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: agm005017976).

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 agm005017976
data_agm005017976
_cell_length_a     3.85220
_cell_length_b     3.85220
_cell_length_c     6.51118
_cell_angle_alpha  107.20637
_cell_angle_beta   107.20637
_cell_angle_gamma  90.00000
_cell_volume       87.76100
_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
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.61691 0.61691 0.23382 1.00000
  Pt2 Pt 0.38309 0.38309 0.76618 1.00000
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