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Er(Tm3Os)2

Alexandria ALEX

Alex-ID: agm005646888 · Space group: C2/m (#12)

Basic Information

Formula
Er(Tm3Os)2
Alex-ID
agm005646888
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.93
ų
Cell a
3.9550
Å
Cell b
7.6919
Å
Cell c
8.5225
Å
α angle
78.39
°
β angle
76.58
°
γ angle
75.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Tm3Os)2
Er
1.00 · 11.1%
Tm
6.00 · 66.7%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.1760
eV/atom
Corrected total energy
-55.4357
eV
Raw total energy
-55.4357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7775
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_944_spg12

Decomposition

ErTm2Os Er5Tm Tm3Os

Computed at

2023-07-07 00:48:46.864182

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: agm005646888).

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 agm005646888
data_agm005646888
_cell_length_a     3.95504
_cell_length_b     7.69194
_cell_length_c     8.52247
_cell_angle_alpha  78.38742
_cell_angle_beta   76.58305
_cell_angle_gamma  75.10257
_cell_volume       240.93445
_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 0.50000 0.50000 1.00000
  Tm1 Tm 0.01035 0.16872 0.81058 1.00000
  Tm2 Tm 0.27259 0.34255 0.11227 1.00000
  Tm3 Tm 0.72741 0.65745 0.88773 1.00000
  Tm4 Tm 0.31176 0.82405 0.55244 1.00000
  Tm5 Tm 0.68824 0.17595 0.44756 1.00000
  Tm6 Tm 0.98965 0.83128 0.18942 1.00000
  Os1 Os 0.39821 0.44879 0.75478 1.00000
  Os2 Os 0.60179 0.55121 0.24522 1.00000
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