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Er2(TmSn)3

Alexandria ALEX

Alex-ID: agm009773449 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Er2(TmSn)3
Alex-ID
agm009773449
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
439.10
ų
Cell a
8.8534
Å
Cell b
8.8534
Å
Cell c
6.4686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(TmSn)3
Er
4.00 · 25.0%
Tm
6.00 · 37.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.7020
eV/atom
Corrected total energy
-80.3289
eV
Raw total energy
-80.3289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3415
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Er3Tm2Sn3 Tm5Sn3

Computed at

2024-04-10 19:10:41.209680

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: agm009773449).

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 agm009773449
data_agm009773449
_cell_length_a     8.85339
_cell_length_b     8.85339
_cell_length_c     6.46858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       439.09592
_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 0.66667 0.33333 0.00000 1.00000
  Er2 Er 0.33333 0.66667 0.50000 1.00000
  Er3 Er 0.33333 0.66667 0.00000 1.00000
  Er4 Er 0.66667 0.33333 0.50000 1.00000
  Tm1 Tm 0.23694 0.23694 0.75000 1.00000
  Tm2 Tm 0.00000 0.76306 0.75000 1.00000
  Tm3 Tm 0.76306 0.00000 0.75000 1.00000
  Tm4 Tm 0.76306 0.76306 0.25000 1.00000
  Tm5 Tm 0.00000 0.23694 0.25000 1.00000
  Tm6 Tm 0.23694 0.00000 0.25000 1.00000
  Sn1 Sn 0.60521 0.60521 0.75000 1.00000
  Sn2 Sn 0.00000 0.39479 0.75000 1.00000
  Sn3 Sn 0.39479 0.00000 0.75000 1.00000
  Sn4 Sn 0.39479 0.39479 0.25000 1.00000
  Sn5 Sn 0.00000 0.60521 0.25000 1.00000
  Sn6 Sn 0.60521 0.00000 0.25000 1.00000
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