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ErTm2Rh3

Alexandria ALEX

Alex-ID: agm032833749 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ErTm2Rh3
Alex-ID
agm032833749
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
464.70
ų
Cell a
14.6622
Å
Cell b
14.6622
Å
Cell c
4.7612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2Rh3
Er
4.00 · 16.7%
Tm
8.00 · 33.3%
Rh
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.9536
eV/atom
Corrected total energy
-165.1274
eV
Raw total energy
-165.1274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.6414
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

ErTm2Rh3

Computed at

2024-12-29 22:22:21

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: agm032833749).

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 agm032833749
data_agm032833749
_cell_length_a     14.66222
_cell_length_b     14.66222
_cell_length_c     4.76117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.99889
_cell_volume       464.70460
_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 0.95823 0.04177 0.75000 1.00000
  Er2 Er 0.04177 0.95823 0.25000 1.00000
  Er3 Er 0.20834 0.79166 0.25000 1.00000
  Er4 Er 0.79166 0.20834 0.75000 1.00000
  Tm1 Tm 0.37501 0.62499 0.25000 1.00000
  Tm2 Tm 0.45830 0.54170 0.75000 1.00000
  Tm3 Tm 0.54170 0.45830 0.25000 1.00000
  Tm4 Tm 0.62499 0.37501 0.75000 1.00000
  Tm5 Tm 0.12502 0.87498 0.75000 1.00000
  Tm6 Tm 0.70820 0.29180 0.25000 1.00000
  Tm7 Tm 0.29180 0.70820 0.75000 1.00000
  Tm8 Tm 0.87498 0.12502 0.25000 1.00000
  Rh1 Rh 0.20944 0.29303 0.25000 1.00000
  Rh2 Rh 0.70697 0.79056 0.25000 1.00000
  Rh3 Rh 0.79056 0.70697 0.75000 1.00000
  Rh4 Rh 0.29303 0.20944 0.75000 1.00000
  Rh5 Rh 0.37585 0.12585 0.25000 1.00000
  Rh6 Rh 0.87415 0.62415 0.25000 1.00000
  Rh7 Rh 0.45866 0.04226 0.75000 1.00000
  Rh8 Rh 0.95774 0.54134 0.75000 1.00000
  Rh9 Rh 0.54134 0.95774 0.25000 1.00000
  Rh10 Rh 0.04226 0.45866 0.25000 1.00000
  Rh11 Rh 0.62415 0.87415 0.75000 1.00000
  Rh12 Rh 0.12585 0.37585 0.75000 1.00000
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