Navigation

HEAS Data Platform · Materials Science Database

ErTm4Rh5

Alexandria ALEX

Alex-ID: agm014740895 · Space group: C2/m (#12)

Basic Information

Formula
ErTm4Rh5
Alex-ID
agm014740895
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.23
ų
Cell a
7.5627
Å
Cell b
7.5627
Å
Cell c
5.8410
Å
α angle
75.07
°
β angle
104.93
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm4Rh5
Er
1.00 · 10.0%
Tm
4.00 · 40.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.9677
eV/atom
Corrected total energy
-68.8827
eV
Raw total energy
-68.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
4.4857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

ErTm2Rh3 TmRh

Computed at

2024-12-29 22:03:08

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: agm014740895).

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 agm014740895
data_agm014740895
_cell_length_a     7.56275
_cell_length_b     7.56275
_cell_length_c     5.84099
_cell_angle_alpha  75.06648
_cell_angle_beta   104.93352
_cell_angle_gamma  143.05716
_cell_volume       193.23283
_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 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.70019 0.29981 0.79996 1.00000
  Tm2 Tm 0.89990 0.10010 0.59954 1.00000
  Tm3 Tm 0.29981 0.70019 0.20004 1.00000
  Tm4 Tm 0.10010 0.89990 0.40046 1.00000
  Rh1 Rh 0.29967 0.70033 0.69935 1.00000
  Rh2 Rh 0.10035 0.89965 0.89954 1.00000
  Rh3 Rh 0.89965 0.10035 0.10046 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.70033 0.29967 0.30065 1.00000
Get direct link