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ErMg(ScRh2)2

Alexandria ALEX

Alex-ID: agm020272945 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ErMg(ScRh2)2
Alex-ID
agm020272945
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
272.94
ų
Cell a
6.4507
Å
Cell b
6.4507
Å
Cell c
6.5593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMg(ScRh2)2
Er
2.00 · 12.5%
Mg
2.00 · 12.5%
Sc
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.9022
eV/atom
Corrected total energy
-110.8876
eV
Raw total energy
-110.8876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Er2MgRh3 MgSc3Rh4 Er4MgRh5

Computed at

2025-01-22 19:50:20

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: agm020272945).

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 agm020272945
data_agm020272945
_cell_length_a     6.45069
_cell_length_b     6.45069
_cell_length_c     6.55925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.93951
_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 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.75043 0.75043 0.74247 1.00000
  Rh2 Rh 0.24957 0.24957 0.74247 1.00000
  Rh3 Rh 0.75043 0.75043 0.25753 1.00000
  Rh4 Rh 0.24957 0.24957 0.25753 1.00000
  Rh5 Rh 0.24957 0.75043 0.25753 1.00000
  Rh6 Rh 0.24957 0.75043 0.74247 1.00000
  Rh7 Rh 0.75043 0.24957 0.25753 1.00000
  Rh8 Rh 0.75043 0.24957 0.74247 1.00000
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