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Tb14PmSc

Alexandria ALEX

Alex-ID: agm005776740 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb14PmSc
Alex-ID
agm005776740
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
505.18
ų
Cell a
7.1026
Å
Cell b
7.1026
Å
Cell c
10.0141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb14PmSc
Tb
14.00 · 87.5%
Pm
1.00 · 6.3%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-75.5690
eV
Raw total energy
-75.5690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.6920
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Tb Tb5Pm3 Sc

Computed at

2023-07-19 03:21:06.864290

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: agm005776740).

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 agm005776740
data_agm005776740
_cell_length_a     7.10263
_cell_length_b     7.10263
_cell_length_c     10.01406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99983
_cell_volume       505.18309
_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 0.37495 0.62505 0.50000 1.00000
  Tb2 Tb 0.87503 0.12497 0.50000 1.00000
  Tb3 Tb 0.87487 0.62485 0.00000 1.00000
  Tb4 Tb 0.87505 0.62505 0.50000 1.00000
  Tb5 Tb 0.37515 0.12513 0.00000 1.00000
  Tb6 Tb 0.37495 0.12495 0.50000 1.00000
  Tb7 Tb 0.62272 0.87273 0.75194 1.00000
  Tb8 Tb 0.62272 0.87273 0.24806 1.00000
  Tb9 Tb 0.12727 0.37728 0.75194 1.00000
  Tb10 Tb 0.12727 0.37728 0.24806 1.00000
  Tb11 Tb 0.12716 0.87284 0.75201 1.00000
  Tb12 Tb 0.12716 0.87284 0.24799 1.00000
  Tb13 Tb 0.62285 0.37715 0.75183 1.00000
  Tb14 Tb 0.62285 0.37715 0.24817 1.00000
  Pm1 Pm 0.87506 0.12494 0.00000 1.00000
  Sc1 Sc 0.37494 0.62506 0.00000 1.00000
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