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Er3TmRh2

Alexandria ALEX

Alex-ID: agm034993790 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er3TmRh2
Alex-ID
agm034993790
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.16
ų
Cell a
3.4217
Å
Cell b
3.4217
Å
Cell c
12.0567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TmRh2
Er
3.00 · 50.0%
Tm
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.5911
eV/atom
Corrected total energy
-36.4094
eV
Raw total energy
-36.4094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.7794
Total magnetisation
0.5074
μB

Additional Information

Prototype ID

AB2C3_1667_spg25

Decomposition

Tm5Rh3 Er5Rh3 Er7Rh3

Computed at

2025-04-14 06:10:28

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: agm034993790).

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 agm034993790
data_agm034993790
_cell_length_a     3.42171
_cell_length_b     3.42171
_cell_length_c     12.05666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.16063
_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 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.72367 1.00000
  Er3 Er 0.00000 0.00000 0.27633 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.85707 1.00000
  Rh2 Rh 0.50000 0.50000 0.14293 1.00000
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