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Tb3Ho3Pd4

Alexandria ALEX

Alex-ID: agm005688416 · Space group: Amm2 (#38)

Basic Information

Formula
Tb3Ho3Pd4
Alex-ID
agm005688416
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
240.27
ų
Cell a
3.9547
Å
Cell b
7.7947
Å
Cell c
7.7947
Å
α angle
89.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho3Pd4
Tb
3.00 · 30.0%
Ho
3.00 · 30.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.7321
eV/atom
Corrected total energy
-55.7251
eV
Raw total energy
-55.7251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
8.2717
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

HoPd Tb3Pd

Computed at

2023-06-29 08:52:45.157266

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: agm005688416).

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 agm005688416
data_agm005688416
_cell_length_a     3.95470
_cell_length_b     7.79466
_cell_length_c     7.79466
_cell_angle_alpha  89.66795
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.27091
_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 0.50000 0.83466 0.16534 1.00000
  Tb2 Tb 0.50000 0.33393 0.33469 1.00000
  Tb3 Tb 0.50000 0.66531 0.66607 1.00000
  Ho1 Ho 0.00000 0.49940 0.99991 1.00000
  Ho2 Ho 0.00000 0.00009 0.50060 1.00000
  Ho3 Ho 0.50000 0.16601 0.83399 1.00000
  Pd1 Pd 0.00000 0.63184 0.36816 1.00000
  Pd2 Pd 0.00000 0.36579 0.63421 1.00000
  Pd3 Pd 0.00000 0.86977 0.86680 1.00000
  Pd4 Pd 0.00000 0.13320 0.13023 1.00000
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