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Tb4ErPd2

Alexandria ALEX

Alex-ID: agm003464639 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4ErPd2
Alex-ID
agm003464639
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.32
ų
Cell a
3.9846
Å
Cell b
3.9846
Å
Cell c
15.1087
Å
α angle
82.42
°
β angle
82.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ErPd2
Tb
4.00 · 57.1%
Er
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
-0.3359
eV/atom
Corrected total energy
-35.8288
eV
Raw total energy
-35.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_914_spg166

Decomposition

TbErPd Tb3Pd

Computed at

2022-02-18 18:13:53.629504

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: agm003464639).

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 agm003464639
data_agm003464639
_cell_length_a     3.98460
_cell_length_b     3.98460
_cell_length_c     15.10871
_cell_angle_alpha  82.42266
_cell_angle_beta   82.42266
_cell_angle_gamma  60.00000
_cell_volume       205.32141
_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 0.69838 0.69838 0.90487 1.00000
  Tb2 Tb 0.89505 0.89505 0.31486 1.00000
  Tb3 Tb 0.30162 0.30162 0.09513 1.00000
  Tb4 Tb 0.10495 0.10495 0.68514 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.59843 0.59843 0.20470 1.00000
  Pd2 Pd 0.40157 0.40157 0.79530 1.00000
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