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TbEr2MgRh4

Alexandria ALEX

Alex-ID: agm045447749 · Space group: I4/mmm (#139)

Basic Information

Formula
TbEr2MgRh4
Alex-ID
agm045447749
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.00
ų
Cell a
5.7845
Å
Cell b
5.7845
Å
Cell c
5.7845
Å
α angle
109.33
°
β angle
109.33
°
γ angle
109.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2MgRh4
Tb
1.00 · 12.5%
Er
2.00 · 25.0%
Mg
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.8380
eV/atom
Corrected total energy
-51.4626
eV
Raw total energy
-51.4626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Er2MgRh3 Er4MgRh5 Tb4MgRh5

Computed at

2024-11-10 09:48:36.139818

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: agm045447749).

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 agm045447749
data_agm045447749
_cell_length_a     5.78452
_cell_length_b     5.78452
_cell_length_c     5.78452
_cell_angle_alpha  109.32863
_cell_angle_beta   109.32863
_cell_angle_gamma  109.75678
_cell_volume       148.99545
_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
  Tb1 Tb 0.93777 0.93777 0.00000 1.00000
  Er1 Er 0.93809 0.43809 0.50000 1.00000
  Er2 Er 0.43809 0.93809 0.50000 1.00000
  Mg1 Mg 0.43791 0.43791 0.00000 1.00000
  Rh1 Rh 0.93803 0.93803 0.50011 1.00000
  Rh2 Rh 0.43792 0.43792 0.49989 1.00000
  Rh3 Rh 0.93803 0.43792 0.00000 1.00000
  Rh4 Rh 0.43792 0.93803 0.00000 1.00000
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