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Y2Er2TmRh2

Alexandria ALEX

Alex-ID: agm015936747 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er2TmRh2
Alex-ID
agm015936747
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.28
ų
Cell a
6.2726
Å
Cell b
6.2726
Å
Cell c
8.8230
Å
α angle
65.42
°
β angle
114.58
°
γ angle
144.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er2TmRh2
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.5895
eV/atom
Corrected total energy
-45.3527
eV
Raw total energy
-45.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8506
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Tm7Rh3 Er5Rh2 Tm5Rh3 Y3Rh

Computed at

2025-06-21 20:01:37

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: agm015936747).

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 agm015936747
data_agm015936747
_cell_length_a     6.27257
_cell_length_b     6.27257
_cell_length_c     8.82295
_cell_angle_alpha  65.42109
_cell_angle_beta   114.57891
_cell_angle_gamma  144.97665
_cell_volume       179.27878
_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
  Y1 Y 0.88532 0.11468 0.57022 1.00000
  Y2 Y 0.11468 0.88532 0.42978 1.00000
  Er1 Er 0.66747 0.33253 0.81118 1.00000
  Er2 Er 0.33253 0.66747 0.18882 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.32345 0.67655 0.76778 1.00000
  Rh2 Rh 0.67655 0.32345 0.23222 1.00000
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