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DyErRh

Alexandria ALEX

Alex-ID: agm005647136 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
DyErRh
Alex-ID
agm005647136
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.35
ų
Cell a
4.4970
Å
Cell b
4.4970
Å
Cell c
7.9047
Å
α angle
106.52
°
β angle
106.52
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErRh
Dy
2.00 · 33.3%
Er
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.5663
eV/atom
Corrected total energy
-36.4337
eV
Raw total energy
-36.4337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.5556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Dy5Rh2 Er5Rh3

Computed at

2023-06-19 12:25:37.189511

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: agm005647136).

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 agm005647136
data_agm005647136
_cell_length_a     4.49702
_cell_length_b     4.49702
_cell_length_c     7.90469
_cell_angle_alpha  106.52360
_cell_angle_beta   106.52360
_cell_angle_gamma  90.02194
_cell_volume       146.35202
_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
  Dy1 Dy 0.31421 0.31421 0.12856 1.00000
  Dy2 Dy 0.68579 0.68579 0.87144 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.87288 0.87288 0.24536 1.00000
  Rh2 Rh 0.12712 0.12712 0.75464 1.00000
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