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HEAS Data Platform · Materials Science Database

Er3TmPd4

Alexandria ALEX

Alex-ID: agm017293926 · Space group: Pmm2 (#25)

Basic Information

Formula
Er3TmPd4
Alex-ID
agm017293926
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
174.80
ų
Cell a
3.7085
Å
Cell b
4.5109
Å
Cell c
10.4491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TmPd4
Er
3.00 · 37.5%
Tm
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.9462
eV/atom
Corrected total energy
-46.5010
eV
Raw total energy
-46.5010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.4749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

TmPd ErPd

Computed at

2025-01-15 22:38:05

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: agm017293926).

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 agm017293926
data_agm017293926
_cell_length_a     3.70853
_cell_length_b     4.51087
_cell_length_c     10.44909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.79954
_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
  Er1 Er 0.00000 0.50000 0.86215 1.00000
  Er2 Er 0.00000 0.00000 0.13849 1.00000
  Er3 Er 0.50000 0.00000 0.63742 1.00000
  Tm1 Tm 0.50000 0.50000 0.36230 1.00000
  Pd1 Pd 0.50000 0.50000 0.08744 1.00000
  Pd2 Pd 0.00000 0.50000 0.58593 1.00000
  Pd3 Pd 0.00000 0.00000 0.41282 1.00000
  Pd4 Pd 0.50000 0.00000 0.91345 1.00000
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