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ErTh2PdRh5

Alexandria ALEX

Alex-ID: agm005176990 · Space group: I4/mcm (#140)

Basic Information

Formula
ErTh2PdRh5
Alex-ID
agm005176990
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
375.64
ų
Cell a
8.3676
Å
Cell b
8.3676
Å
Cell c
7.9870
Å
α angle
121.59
°
β angle
121.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh2PdRh5
Er
2.00 · 11.1%
Th
4.00 · 22.2%
Pd
2.00 · 11.1%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4681
eV/atom
Formation energy
-0.3863
eV/atom
Corrected total energy
-129.6680
eV
Raw total energy
-129.6680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.2930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

ThRh2 ErRh2 Th3Rh5 Th2Pd5Rh

Computed at

2023-01-19 13:54:14.438218

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: agm005176990).

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 agm005176990
data_agm005176990
_cell_length_a     8.36757
_cell_length_b     8.36757
_cell_length_c     7.98699
_cell_angle_alpha  121.58920
_cell_angle_beta   121.58920
_cell_angle_gamma  90.00000
_cell_volume       375.64135
_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 0.25000 0.25000 0.50000 1.00000
  Er2 Er 0.75000 0.75000 0.50000 1.00000
  Th1 Th 0.13942 0.36058 0.00000 1.00000
  Th2 Th 0.63942 0.13942 1.00000 1.00000
  Th3 Th 0.36058 0.86058 0.00000 1.00000
  Th4 Th 0.86058 0.63942 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.94670 0.44670 0.27353 1.00000
  Rh2 Rh 0.67316 0.17316 0.72647 1.00000
  Rh3 Rh 0.05330 0.55330 0.72647 1.00000
  Rh4 Rh 0.17316 0.05330 0.72647 1.00000
  Rh5 Rh 0.55330 0.67316 0.72647 1.00000
  Rh6 Rh 0.82684 0.94670 0.27353 1.00000
  Rh7 Rh 0.44670 0.32684 0.27353 1.00000
  Rh8 Rh 0.32684 0.82684 0.27353 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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