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Er3(TmPd)4

Alexandria ALEX

Alex-ID: agm003379409 · Space group: Immm (#71)

Basic Information

Formula
Er3(TmPd)4
Alex-ID
agm003379409
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.83
ų
Cell a
3.7328
Å
Cell b
8.9338
Å
Cell c
9.3775
Å
α angle
118.45
°
β angle
101.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(TmPd)4
Er
3.00 · 27.3%
Tm
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.6266
eV/atom
Corrected total energy
-59.2384
eV
Raw total energy
-59.2384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Tm2Pd TmPd Er2Pd

Computed at

2022-02-09 05:49:18.748319

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: agm003379409).

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 agm003379409
data_agm003379409
_cell_length_a     3.73276
_cell_length_b     8.93384
_cell_length_c     9.37754
_cell_angle_alpha  118.44679
_cell_angle_beta   101.48005
_cell_angle_gamma  90.00000
_cell_volume       267.82645
_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 0.10233 0.10233 0.20466 1.00000
  Er2 Er 0.89767 0.89767 0.79534 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.33575 0.14971 0.67150 1.00000
  Tm2 Tm 0.66425 0.47821 0.32850 1.00000
  Tm3 Tm 0.66425 0.85029 0.32850 1.00000
  Tm4 Tm 0.33575 0.52179 0.67150 1.00000
  Pd1 Pd 0.25262 0.75262 0.50524 1.00000
  Pd2 Pd 0.74738 0.24738 0.49476 1.00000
  Pd3 Pd 0.50000 0.80590 0.00000 1.00000
  Pd4 Pd 0.50000 0.19410 1.00000 1.00000
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