Navigation

HEAS Data Platform · Materials Science Database

Tb2Pm3Sc4

Alexandria ALEX

Alex-ID: agm005651278 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pm3Sc4
Alex-ID
agm005651278
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
529.76
ų
Cell a
6.6067
Å
Cell b
10.7084
Å
Cell c
9.3763
Å
α angle
72.48
°
β angle
60.34
°
γ angle
68.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3Sc4
Tb
4.00 · 22.2%
Pm
6.00 · 33.3%
Sc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
0.0544
eV/atom
Corrected total energy
-96.7052
eV
Raw total energy
-96.7052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
29.6781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1196_spg2

Decomposition

Tb5Pm3 Pm Sc

Computed at

2023-06-28 08:19:11.556744

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: agm005651278).

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 agm005651278
data_agm005651278
_cell_length_a     6.60674
_cell_length_b     10.70840
_cell_length_c     9.37627
_cell_angle_alpha  72.47574
_cell_angle_beta   60.34263
_cell_angle_gamma  68.27610
_cell_volume       529.76203
_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 0.37946 0.87575 0.83294 1.00000
  Tb2 Tb 0.85224 0.36799 0.16595 1.00000
  Tb3 Tb 0.62054 0.12425 0.16706 1.00000
  Tb4 Tb 0.14776 0.63201 0.83405 1.00000
  Pm1 Pm 0.83304 0.96903 0.81450 1.00000
  Pm2 Pm 0.49318 0.29606 0.82890 1.00000
  Pm3 Pm 0.16696 0.03097 0.18550 1.00000
  Pm4 Pm 0.50682 0.70394 0.17110 1.00000
  Pm5 Pm 0.26448 0.44981 0.52081 1.00000
  Pm6 Pm 0.73552 0.55019 0.47919 1.00000
  Sc1 Sc 0.59680 0.11626 0.52224 1.00000
  Sc2 Sc 0.04447 0.21038 0.83237 1.00000
  Sc3 Sc 0.40320 0.88374 0.47776 1.00000
  Sc4 Sc 0.95553 0.78962 0.16763 1.00000
  Sc5 Sc 0.92659 0.78894 0.52230 1.00000
  Sc6 Sc 0.29108 0.45949 0.16130 1.00000
  Sc7 Sc 0.07341 0.21106 0.47770 1.00000
  Sc8 Sc 0.70892 0.54051 0.83870 1.00000
Get direct link