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Er(Tm2Rh)2

Alexandria ALEX

Alex-ID: agm005892002 · Space group: P2_1/m (#11)

Basic Information

Formula
Er(Tm2Rh)2
Alex-ID
agm005892002
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
348.01
ų
Cell a
6.2464
Å
Cell b
7.7940
Å
Cell c
7.7370
Å
α angle
112.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Tm2Rh)2
Er
2.00 · 14.3%
Tm
8.00 · 57.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.5292
eV/atom
Corrected total energy
-81.7124
eV
Raw total energy
-81.7124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
14.6028
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_928_spg11

Decomposition

Er5Rh2 Tm5Rh2

Computed at

2023-10-19 19:39:31

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: agm005892002).

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 agm005892002
data_agm005892002
_cell_length_a     6.24642
_cell_length_b     7.79399
_cell_length_c     7.73700
_cell_angle_alpha  112.49760
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.00528
_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 0.25000 0.83953 0.97423 1.00000
  Er2 Er 0.75000 0.16047 0.02577 1.00000
  Tm1 Tm 0.50201 0.41231 0.76224 1.00000
  Tm2 Tm 0.25000 0.24837 0.33501 1.00000
  Tm3 Tm 0.75000 0.75163 0.66499 1.00000
  Tm4 Tm 0.99799 0.41231 0.76224 1.00000
  Tm5 Tm 0.75000 0.01764 0.38392 1.00000
  Tm6 Tm 0.00201 0.58769 0.23776 1.00000
  Tm7 Tm 0.49799 0.58769 0.23776 1.00000
  Tm8 Tm 0.25000 0.98236 0.61608 1.00000
  Rh1 Rh 0.25000 0.25637 0.98753 1.00000
  Rh2 Rh 0.75000 0.74363 0.01247 1.00000
  Rh3 Rh 0.75000 0.37502 0.41233 1.00000
  Rh4 Rh 0.25000 0.62498 0.58767 1.00000
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