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ErTm3Os

Alexandria ALEX

Alex-ID: agm005804713 · Space group: C2/m (#12)

Basic Information

Formula
ErTm3Os
Alex-ID
agm005804713
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.69
ų
Cell a
3.5199
Å
Cell b
9.4695
Å
Cell c
8.7235
Å
α angle
105.71
°
β angle
101.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3Os
Er
2.00 · 20.0%
Tm
6.00 · 60.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2395
eV/atom
Formation energy
-0.0120
eV/atom
Corrected total energy
-58.5345
eV
Raw total energy
-58.5345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.6684
Total magnetisation
0.6790
μB

Additional Information

Prototype ID

ABC3_2567_spg12

Decomposition

ErTm2Os Er5Tm Tm3Os

Computed at

2023-07-03 18:41:17.467716

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: agm005804713).

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 agm005804713
data_agm005804713
_cell_length_a     3.51985
_cell_length_b     9.46949
_cell_length_c     8.72346
_cell_angle_alpha  105.70525
_cell_angle_beta   101.63911
_cell_angle_gamma  90.00000
_cell_volume       273.69267
_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 0.69253 0.30907 0.38507 1.00000
  Er2 Er 0.30747 0.69093 0.61493 1.00000
  Tm1 Tm 0.00105 0.17547 0.00210 1.00000
  Tm2 Tm 0.99895 0.82453 0.99790 1.00000
  Tm3 Tm 0.31418 0.13045 0.62837 1.00000
  Tm4 Tm 0.68582 0.86955 0.37163 1.00000
  Tm5 Tm 0.09885 0.54021 0.19771 1.00000
  Tm6 Tm 0.90115 0.45979 0.80229 1.00000
  Os1 Os 0.86245 0.93422 0.72490 1.00000
  Os2 Os 0.13755 0.06578 0.27510 1.00000
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