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ErTm2

Alexandria ALEX

Alex-ID: agm017196953 · Space group: Pm (#6)

Basic Information

Formula
ErTm2
Alex-ID
agm017196953
Elements
2
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
360.57
ų
Cell a
8.6414
Å
Cell b
3.5207
Å
Cell c
12.1929
Å
α angle
90.00
°
β angle
103.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2
Er
4.00 · 33.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-54.0005
eV
Raw total energy
-54.0005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
16.6847
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2_8984_spg6

Decomposition

ErTm2

Computed at

2025-01-02 08:44:32

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: agm017196953).

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 agm017196953
data_agm017196953
_cell_length_a     8.64138
_cell_length_b     3.52073
_cell_length_c     12.19294
_cell_angle_alpha  90.00000
_cell_angle_beta   103.59258
_cell_angle_gamma  90.00000
_cell_volume       360.56735
_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 0.75262 0.00000 0.20882 1.00000
  Er2 Er 0.08718 0.00000 0.09800 1.00000
  Er3 Er 0.41878 0.00000 0.81954 1.00000
  Er4 Er 0.08694 0.50000 0.84717 1.00000
  Tm1 Tm 0.41852 0.50000 0.06999 1.00000
  Tm2 Tm 0.41872 0.00000 0.32000 1.00000
  Tm3 Tm 0.08745 0.50000 0.34807 1.00000
  Tm4 Tm 0.08730 0.00000 0.59714 1.00000
  Tm5 Tm 0.75278 0.50000 0.45886 1.00000
  Tm6 Tm 0.75224 0.00000 0.70821 1.00000
  Tm7 Tm 0.75266 0.50000 0.95841 1.00000
  Tm8 Tm 0.41856 0.50000 0.56923 1.00000
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