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Tb4Pm2ErSc

Alexandria ALEX

Alex-ID: agm004863537 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Pm2ErSc
Alex-ID
agm004863537
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
250.85
ų
Cell a
5.0157
Å
Cell b
5.0137
Å
Cell c
11.1660
Å
α angle
63.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm2ErSc
Tb
4.00 · 50.0%
Pm
2.00 · 25.0%
Er
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
0.0322
eV/atom
Corrected total energy
-38.6674
eV
Raw total energy
-38.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
11.5712
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb5Er4 Pm2Er7 Tb5Pm3 Sc

Computed at

2022-07-20 05:35:02.611168

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: agm004863537).

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 agm004863537
data_agm004863537
_cell_length_a     5.01573
_cell_length_b     5.01373
_cell_length_c     11.16599
_cell_angle_alpha  63.29540
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99965
_cell_volume       250.84627
_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 0.00000 0.74650 0.75387 1.00000
  Tb2 Tb 1.00000 0.25350 0.24612 1.00000
  Tb3 Tb 0.50000 0.75419 0.24560 1.00000
  Tb4 Tb 0.50000 0.24581 0.75440 1.00000
  Pm1 Pm 0.00000 0.00000 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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