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Er6TmRh2

Alexandria ALEX

Alex-ID: agm005646684 · Space group: C2/m (#12)

Basic Information

Formula
Er6TmRh2
Alex-ID
agm005646684
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.49
ų
Cell a
3.7062
Å
Cell b
8.0881
Å
Cell c
8.4372
Å
α angle
80.65
°
β angle
77.31
°
γ angle
76.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6TmRh2
Er
6.00 · 66.7%
Tm
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.4333
eV/atom
Corrected total energy
-50.4510
eV
Raw total energy
-50.4510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1813_spg12

Decomposition

ErTm2Rh Er3Rh Er5Tm

Computed at

2023-07-09 07:00:05.350386

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: agm005646684).

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 agm005646684
data_agm005646684
_cell_length_a     3.70617
_cell_length_b     8.08811
_cell_length_c     8.43717
_cell_angle_alpha  80.65056
_cell_angle_beta   77.31250
_cell_angle_gamma  76.75520
_cell_volume       238.49281
_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 0.01977 0.14971 0.81075 1.00000
  Er2 Er 0.27380 0.33626 0.11614 1.00000
  Er3 Er 0.72620 0.66374 0.88386 1.00000
  Er4 Er 0.30657 0.83389 0.55297 1.00000
  Er5 Er 0.69343 0.16611 0.44703 1.00000
  Er6 Er 0.98023 0.85029 0.18925 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.40261 0.42694 0.76784 1.00000
  Rh2 Rh 0.59739 0.57306 0.23216 1.00000
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