Navigation

HEAS Data Platform · Materials Science Database

Tb2PmSb3

Alexandria ALEX

Alex-ID: agm043214865 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2PmSb3
Alex-ID
agm043214865
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.76
ų
Cell a
9.9100
Å
Cell b
9.9100
Å
Cell c
9.9100
Å
α angle
154.15
°
β angle
154.15
°
γ angle
36.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmSb3
Tb
2.00 · 33.3%
Pm
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.1582
eV/atom
Corrected total energy
-33.3316
eV
Raw total energy
-33.3316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
1.0744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

Tb3PmSb4 TbPm3Sb4

Computed at

2025-02-28 16:07:39

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: agm043214865).

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 agm043214865
data_agm043214865
_cell_length_a     9.90995
_cell_length_b     9.90995
_cell_length_c     9.90995
_cell_angle_alpha  154.15053
_cell_angle_beta   154.15053
_cell_angle_gamma  36.88086
_cell_volume       184.75713
_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 0.66649 0.66649 0.00000 1.00000
  Tb2 Tb 0.33351 0.33351 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.83176 0.83176 0.00000 1.00000
  Sb3 Sb 0.16824 0.16824 0.00000 1.00000
Get direct link