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ErTm2

Alexandria ALEX

Alex-ID: agm010189199 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ErTm2
Alex-ID
agm010189199
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
179.99
ų
Cell a
3.5049
Å
Cell b
3.5049
Å
Cell c
16.9193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2
Er
2.00 · 33.3%
Tm
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-26.9297
eV
Raw total energy
-26.9297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4040
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2019_spg194

Decomposition

ErTm2

Computed at

2025-04-14 10:22:04

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: agm010189199).

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 agm010189199
data_agm010189199
_cell_length_a     3.50486
_cell_length_b     3.50486
_cell_length_c     16.91935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       179.99257
_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 0.00000 0.00000 0.25000 1.00000
  Er2 Er 0.00000 0.00000 0.75000 1.00000
  Tm1 Tm 0.66667 0.33333 0.91622 1.00000
  Tm2 Tm 0.66667 0.33333 0.58378 1.00000
  Tm3 Tm 0.33333 0.66667 0.08378 1.00000
  Tm4 Tm 0.33333 0.66667 0.41622 1.00000
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