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Tb4PtSe2Br

Alexandria ALEX

Alex-ID: agm004854005 · Space group: P2/m (#10)

Basic Information

Formula
Tb4PtSe2Br
Alex-ID
agm004854005
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
201.76
ų
Cell a
3.9906
Å
Cell b
7.2977
Å
Cell c
7.2754
Å
α angle
72.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PtSe2Br
Tb
4.00 · 50.0%
Pt
1.00 · 12.5%
Se
2.00 · 25.0%
Br
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-1.4503
eV/atom
Corrected total energy
-44.8735
eV
Raw total energy
-44.8735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tb6PtSe5 Tb5Pt3 Tb2SeBr2 Tb2Pt

Computed at

2022-07-20 10:40:13.728831

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: agm004854005).

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 agm004854005
data_agm004854005
_cell_length_a     3.99062
_cell_length_b     7.29770
_cell_length_c     7.27541
_cell_angle_alpha  72.22017
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       201.75693
_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 0.76104 0.72682 1.00000
  Tb2 Tb 1.00000 0.23896 0.27318 1.00000
  Tb3 Tb 0.50000 0.73428 0.27492 1.00000
  Tb4 Tb 0.50000 0.26572 0.72508 1.00000
  Pt1 Pt 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 1.00000 1.00000
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