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Tb10Pm4Sc

Alexandria ALEX

Alex-ID: agm006001069 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb10Pm4Sc
Alex-ID
agm006001069
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
499.02
ų
Cell a
7.6904
Å
Cell b
8.9260
Å
Cell c
8.9260
Å
α angle
79.31
°
β angle
64.48
°
γ angle
64.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb10Pm4Sc
Tb
10.00 · 66.7%
Pm
4.00 · 26.7%
Sc
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2503
eV/atom
Formation energy
0.2457
eV/atom
Corrected total energy
-67.9712
eV
Raw total energy
-67.9712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2674
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

Tb Tb5Pm3 Sc

Computed at

2023-08-08 17:05:54.207890

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: agm006001069).

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 agm006001069
data_agm006001069
_cell_length_a     7.69044
_cell_length_b     8.92604
_cell_length_c     8.92604
_cell_angle_alpha  79.30520
_cell_angle_beta   64.48249
_cell_angle_gamma  64.48248
_cell_volume       499.02099
_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 0.25000 0.50000 0.50000 1.00000
  Tb2 Tb 0.71431 0.20796 0.79193 1.00000
  Tb3 Tb 0.07774 0.20807 0.20796 1.00000
  Tb4 Tb 0.49376 0.79193 0.79204 1.00000
  Tb5 Tb 0.71419 0.79204 0.20807 1.00000
  Tb6 Tb 0.28569 0.79204 0.20807 1.00000
  Tb7 Tb 0.75000 0.50000 0.50000 1.00000
  Tb8 Tb 0.28581 0.20796 0.79193 1.00000
  Tb9 Tb 0.50624 0.20807 0.20796 1.00000
  Tb10 Tb 0.92226 0.79193 0.79204 1.00000
  Pm1 Pm 0.23087 0.99970 0.53855 1.00000
  Pm2 Pm 0.76943 0.46145 0.99970 1.00000
  Pm3 Pm 0.23057 0.53855 0.00030 1.00000
  Pm4 Pm 0.76913 0.00030 0.46145 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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