Navigation

HEAS Data Platform · Materials Science Database

Er5Sb2Rh

Alexandria ALEX

Alex-ID: agm044353232 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Er5Sb2Rh
Alex-ID
agm044353232
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
842.85
ų
Cell a
7.8603
Å
Cell b
8.8071
Å
Cell c
12.1752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sb2Rh
Er
20.00 · 62.5%
Sb
8.00 · 25.0%
Rh
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8736
eV/atom
Corrected total energy
-181.5983
eV
Raw total energy
-181.5983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
24.4566
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C5_36_spg62

Decomposition

Er5Sb2Rh

Computed at

2024-11-01 04:51:56.838702

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: agm044353232).

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 agm044353232
data_agm044353232
_cell_length_a     7.86032
_cell_length_b     8.80712
_cell_length_c     12.17525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       842.85349
_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 0.33686 0.75000 0.28950 1.00000
  Er2 Er 0.66314 0.25000 0.71050 1.00000
  Er3 Er 0.83686 0.25000 0.21050 1.00000
  Er4 Er 0.16314 0.75000 0.78950 1.00000
  Er5 Er 0.87071 0.75000 0.19516 1.00000
  Er6 Er 0.12929 0.25000 0.80484 1.00000
  Er7 Er 0.37071 0.25000 0.30484 1.00000
  Er8 Er 0.62929 0.75000 0.69516 1.00000
  Er9 Er 0.45309 0.75000 0.00084 1.00000
  Er10 Er 0.54691 0.25000 0.99916 1.00000
  Er11 Er 0.95309 0.25000 0.49916 1.00000
  Er12 Er 0.04691 0.75000 0.50084 1.00000
  Er13 Er 0.17796 0.04330 0.06842 1.00000
  Er14 Er 0.82204 0.95670 0.93158 1.00000
  Er15 Er 0.67796 0.95670 0.43158 1.00000
  Er16 Er 0.82204 0.54330 0.93158 1.00000
  Er17 Er 0.32204 0.04330 0.56842 1.00000
  Er18 Er 0.17796 0.45670 0.06842 1.00000
  Er19 Er 0.32204 0.45670 0.56842 1.00000
  Er20 Er 0.67796 0.54330 0.43158 1.00000
  Sb1 Sb 0.06607 0.49162 0.32754 1.00000
  Sb2 Sb 0.93393 0.50838 0.67246 1.00000
  Sb3 Sb 0.56607 0.50838 0.17246 1.00000
  Sb4 Sb 0.93393 0.99162 0.67246 1.00000
  Sb5 Sb 0.43393 0.49162 0.82754 1.00000
  Sb6 Sb 0.06607 0.00838 0.32754 1.00000
  Sb7 Sb 0.43393 0.00838 0.82754 1.00000
  Sb8 Sb 0.56607 0.99162 0.17246 1.00000
  Rh1 Rh 0.07535 0.75000 0.01098 1.00000
  Rh2 Rh 0.92465 0.25000 0.98902 1.00000
  Rh3 Rh 0.57535 0.25000 0.48902 1.00000
  Rh4 Rh 0.42465 0.75000 0.51098 1.00000
Get direct link