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Tb(BePt)3

Alexandria ALEX

Alex-ID: agm005402145 · Space group: Pm-3n (#223)

Basic Information

Formula
Tb(BePt)3
Alex-ID
agm005402145
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
233.30
ų
Cell a
6.1561
Å
Cell b
6.1561
Å
Cell c
6.1561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(BePt)3
Be
6.00 · 42.9%
Tb
2.00 · 14.3%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3900
eV/atom
Formation energy
-0.4874
eV/atom
Corrected total energy
-74.9742
eV
Raw total energy
-74.9742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Tb(BePt)2 TbBe2Pt3 Be5Pt

Computed at

2022-10-02 21:24:16

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: agm005402145).

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 agm005402145
data_agm005402145
_cell_length_a     6.15611
_cell_length_b     6.15611
_cell_length_c     6.15611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.30286
_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
  Be1 Be 0.00000 0.25000 0.50000 1.00000
  Be2 Be 0.00000 0.75000 0.50000 1.00000
  Be3 Be 0.50000 0.00000 0.75000 1.00000
  Be4 Be 0.75000 0.50000 0.00000 1.00000
  Be5 Be 0.50000 0.00000 0.25000 1.00000
  Be6 Be 0.25000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.25000 1.00000
  Pt3 Pt 0.50000 0.75000 0.00000 1.00000
  Pt4 Pt 0.75000 0.00000 0.50000 1.00000
  Pt5 Pt 0.00000 0.50000 0.75000 1.00000
  Pt6 Pt 0.50000 0.25000 0.00000 1.00000
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