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Tb2PrEr4

Alexandria ALEX

Alex-ID: agm014727093 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2PrEr4
Alex-ID
agm014727093
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.87
ų
Cell a
19.8985
Å
Cell b
19.8985
Å
Cell c
19.8985
Å
α angle
10.40
°
β angle
10.40
°
γ angle
10.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrEr4
Tb
2.00 · 28.6%
Pr
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0270
eV/atom
Corrected total energy
-32.1107
eV
Raw total energy
-32.1107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4552
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_1248_spg166

Decomposition

Tb5Pr3 Tb2PrEr6 Tb5Pr

Computed at

2025-02-06 11:32:17

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: agm014727093).

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 agm014727093
data_agm014727093
_cell_length_a     19.89851
_cell_length_b     19.89851
_cell_length_c     19.89851
_cell_angle_alpha  10.39776
_cell_angle_beta   10.39776
_cell_angle_gamma  10.39776
_cell_volume       222.86599
_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 0.80987 0.80987 0.80987 1.00000
  Tb2 Tb 0.19013 0.19013 0.19013 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.61819 0.61819 0.61819 1.00000
  Er2 Er 0.90457 0.90457 0.90457 1.00000
  Er3 Er 0.38181 0.38181 0.38181 1.00000
  Er4 Er 0.09543 0.09543 0.09543 1.00000
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