Navigation

HEAS Data Platform · Materials Science Database

SmDy2ErRh4

Alexandria ALEX

Alex-ID: agm036719759 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
SmDy2ErRh4
Alex-ID
agm036719759
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
162.41
ų
Cell a
3.3867
Å
Cell b
6.7684
Å
Cell c
7.0850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2ErRh4
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%
Er
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.8392
eV/atom
Corrected total energy
-54.6132
eV
Raw total energy
-54.6132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.1677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Dy2ErRh3 SmRh

Computed at

2024-11-13 12:47:06.589299

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: agm036719759).

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 agm036719759
data_agm036719759
_cell_length_a     3.38673
_cell_length_b     6.76838
_cell_length_c     7.08501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.40751
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.75175 0.24443 1.00000
  Rh2 Rh 0.00000 0.24825 0.75557 1.00000
  Rh3 Rh 0.00000 0.75175 0.75557 1.00000
  Rh4 Rh 0.00000 0.24825 0.24443 1.00000
Get direct link