Navigation

HEAS Data Platform · Materials Science Database

Tb4Pr3Er4

Alexandria ALEX

Alex-ID: agm009321402 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Pr3Er4
Alex-ID
agm009321402
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.10
ų
Cell a
6.2008
Å
Cell b
6.2008
Å
Cell c
16.7747
Å
α angle
90.05
°
β angle
90.05
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr3Er4
Tb
4.00 · 36.4%
Pr
3.00 · 27.3%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-50.9045
eV
Raw total energy
-50.9045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2024-05-10 13:28:34.905743

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: agm009321402).

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 agm009321402
data_agm009321402
_cell_length_a     6.20084
_cell_length_b     6.20084
_cell_length_c     16.77466
_cell_angle_alpha  90.04915
_cell_angle_beta   90.04915
_cell_angle_gamma  33.61788
_cell_volume       357.10070
_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 0.27087 0.27087 0.09131 1.00000
  Tb2 Tb 0.72913 0.72913 0.90869 1.00000
  Tb3 Tb 0.91027 0.91027 0.63428 1.00000
  Tb4 Tb 0.08973 0.08973 0.36572 1.00000
  Pr1 Pr 0.81831 0.81831 0.27479 1.00000
  Pr2 Pr 0.18169 0.18169 0.72521 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.54624 0.54624 0.18333 1.00000
  Er2 Er 0.63653 0.63653 0.54429 1.00000
  Er3 Er 0.36346 0.36346 0.45571 1.00000
  Er4 Er 0.45376 0.45376 0.81667 1.00000
Get direct link