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Er2Tm2Sb3

Alexandria ALEX

Alex-ID: agm009202269 · Space group: I2_13 (#199)

Basic Information

Formula
Er2Tm2Sb3
Alex-ID
agm009202269
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
376.32
ų
Cell a
7.8776
Å
Cell b
7.8776
Å
Cell c
7.8776
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm2Sb3
Er
4.00 · 28.6%
Tm
4.00 · 28.6%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.9327
eV/atom
Corrected total energy
-73.9290
eV
Raw total energy
-73.9290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6465
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

Er5Tm5Sb6 Tm5Sb3 Er3TmSb4

Computed at

2024-05-15 12:55:16.081257

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: agm009202269).

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 agm009202269
data_agm009202269
_cell_length_a     7.87758
_cell_length_b     7.87758
_cell_length_c     7.87758
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       376.31915
_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 0.50000 0.00000 0.35283 1.00000
  Er2 Er 0.35283 0.50000 0.00000 1.00000
  Er3 Er 0.14717 0.14717 0.14717 1.00000
  Er4 Er 0.00000 0.35283 0.50000 1.00000
  Tm1 Tm 0.85364 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.85364 1.00000
  Tm3 Tm 0.64636 0.64636 0.64636 1.00000
  Tm4 Tm 0.00000 0.85364 0.50000 1.00000
  Sb1 Sb 0.37557 0.25000 0.62557 1.00000
  Sb2 Sb 0.12443 0.75000 0.87443 1.00000
  Sb3 Sb 0.87443 0.12443 0.75000 1.00000
  Sb4 Sb 0.62557 0.37557 0.25000 1.00000
  Sb5 Sb 0.75000 0.87443 0.12443 1.00000
  Sb6 Sb 0.25000 0.62557 0.37557 1.00000
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