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Tb2PmTmSb4

Alexandria ALEX

Alex-ID: agm039397284 · Space group: Imma (#74)

Basic Information

Formula
Tb2PmTmSb4
Alex-ID
agm039397284
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
485.31
ų
Cell a
8.8210
Å
Cell b
8.8210
Å
Cell c
8.8210
Å
α angle
120.01
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmTmSb4
Tb
4.00 · 25.0%
Pm
2.00 · 12.5%
Tm
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.1318
eV/atom
Corrected total energy
-88.0610
eV
Raw total energy
-88.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
2.5231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

TbPm3Sb4 TbTm3Sb4 Tb3TmSb4

Computed at

2025-02-28 16:10:09

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: agm039397284).

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 agm039397284
data_agm039397284
_cell_length_a     8.82096
_cell_length_b     8.82096
_cell_length_c     8.82096
_cell_angle_alpha  120.00572
_cell_angle_beta   119.99686
_cell_angle_gamma  89.99776
_cell_volume       485.31461
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.75151 0.74759 0.49608 1.00000
  Sb2 Sb 0.75151 0.25542 0.00392 1.00000
  Sb3 Sb 0.24849 0.74458 0.99608 1.00000
  Sb4 Sb 0.24849 0.25241 0.50392 1.00000
  Sb5 Sb 0.24891 0.25198 0.99693 1.00000
  Sb6 Sb 0.75505 0.25198 0.50307 1.00000
  Sb7 Sb 0.24495 0.74802 0.49693 1.00000
  Sb8 Sb 0.75109 0.74802 0.00307 1.00000
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