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Er2TePd

Alexandria ALEX

Alex-ID: agm005757475 · Space group: Cmcm (#63)

Basic Information

Formula
Er2TePd
Alex-ID
agm005757475
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
203.38
ų
Cell a
4.4557
Å
Cell b
3.9652
Å
Cell c
11.6808
Å
α angle
99.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TePd
Er
4.00 · 50.0%
Te
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-1.0701
eV/atom
Corrected total energy
-43.4813
eV
Raw total energy
-43.4813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1034
eV
DOS at Fermi level
6.3903
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

ErTe ErPd

Computed at

2023-07-13 07:12:10.451909

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: agm005757475).

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 agm005757475
data_agm005757475
_cell_length_a     4.45571
_cell_length_b     3.96523
_cell_length_c     11.68077
_cell_angle_alpha  99.77231
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.38013
_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 0.75000 0.66338 0.32676 1.00000
  Er2 Er 0.25000 0.33662 0.67324 1.00000
  Er3 Er 0.75000 0.94189 0.88379 1.00000
  Er4 Er 0.25000 0.05811 0.11621 1.00000
  Te1 Te 0.25000 0.19575 0.39151 1.00000
  Te2 Te 0.75000 0.80425 0.60849 1.00000
  Pd1 Pd 0.25000 0.45951 0.91901 1.00000
  Pd2 Pd 0.75000 0.54049 0.08099 1.00000
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