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Er4TmPd2

Alexandria ALEX

Alex-ID: agm017233649 · Space group: C2/m (#12)

Basic Information

Formula
Er4TmPd2
Alex-ID
agm017233649
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.48
ų
Cell a
6.4017
Å
Cell b
6.4017
Å
Cell c
9.0159
Å
α angle
64.35
°
β angle
115.65
°
γ angle
146.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TmPd2
Er
4.00 · 57.1%
Tm
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.5448
eV/atom
Corrected total energy
-36.9225
eV
Raw total energy
-36.9225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7014
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C4_2903_spg12

Decomposition

Er3Pd Tm2Pd Er2Pd

Computed at

2025-06-26 06:48:49

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: agm017233649).

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 agm017233649
data_agm017233649
_cell_length_a     6.40167
_cell_length_b     6.40167
_cell_length_c     9.01594
_cell_angle_alpha  64.35047
_cell_angle_beta   115.64953
_cell_angle_gamma  146.80404
_cell_volume       180.48296
_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 0.11285 0.88715 0.43968 1.00000
  Er2 Er 0.88715 0.11285 0.56032 1.00000
  Er3 Er 0.34188 0.65812 0.18593 1.00000
  Er4 Er 0.65812 0.34188 0.81407 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.67137 0.32863 0.23535 1.00000
  Pd2 Pd 0.32863 0.67137 0.76465 1.00000
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