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Eu5HgRh2

Alexandria ALEX

Alex-ID: agm078068950 · Space group: I4/mcm (#140)

Basic Information

Formula
Eu5HgRh2
Alex-ID
agm078068950
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
454.03
ų
Cell a
9.0466
Å
Cell b
9.0466
Å
Cell c
9.0466
Å
α angle
127.31
°
β angle
127.31
°
γ angle
77.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu5HgRh2
Eu
10.00 · 62.5%
Hg
2.00 · 12.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4371
eV/atom
Corrected total energy
-139.8648
eV
Raw total energy
-139.8648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
83.8390
Total magnetisation
-42.6095
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Eu5HgRh2

Computed at

2025-01-10 05:08:26

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: agm078068950).

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 agm078068950
data_agm078068950
_cell_length_a     9.04655
_cell_length_b     9.04655
_cell_length_c     9.04655
_cell_angle_alpha  127.31358
_cell_angle_beta   127.31358
_cell_angle_gamma  77.73967
_cell_volume       454.02535
_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
  Eu1 Eu 0.29445 0.47413 0.50000 1.00000
  Eu2 Eu 0.70555 0.52587 0.50000 1.00000
  Eu3 Eu 0.47413 0.97413 0.17968 1.00000
  Eu4 Eu 0.52587 0.02587 0.82032 1.00000
  Eu5 Eu 0.97413 0.79445 0.50000 1.00000
  Eu6 Eu 0.02587 0.20555 0.50000 1.00000
  Eu7 Eu 0.79445 0.29445 0.82032 1.00000
  Eu8 Eu 0.20555 0.70555 0.17968 1.00000
  Eu9 Eu 0.00000 0.00000 0.00000 1.00000
  Eu10 Eu 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.25000 0.25000 0.00000 1.00000
  Hg2 Hg 0.75000 0.75000 0.00000 1.00000
  Rh1 Rh 0.36311 0.13689 0.50000 1.00000
  Rh2 Rh 0.63689 0.86311 0.50000 1.00000
  Rh3 Rh 0.13689 0.63689 0.77379 1.00000
  Rh4 Rh 0.86311 0.36311 0.22621 1.00000
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