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Er3Tm(ScSb3)2

Alexandria ALEX

Alex-ID: agm047604530 · Space group: C2/m (#12)

Basic Information

Formula
Er3Tm(ScSb3)2
Alex-ID
agm047604530
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.88
ų
Cell a
7.4335
Å
Cell b
7.4335
Å
Cell c
7.4237
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm(ScSb3)2
Er
3.00 · 25.0%
Tm
1.00 · 8.3%
Sc
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.0310
eV/atom
Corrected total energy
-67.9299
eV
Raw total energy
-67.9299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
2.0630
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Er3TmSb4 ScSb

Computed at

2025-02-03 02:40:27

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: agm047604530).

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 agm047604530
data_agm047604530
_cell_length_a     7.43349
_cell_length_b     7.43349
_cell_length_c     7.42375
_cell_angle_alpha  80.40959
_cell_angle_beta   99.59041
_cell_angle_gamma  59.98122
_cell_volume       334.87794
_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 0.16406 0.16406 0.50000 1.00000
  Er2 Er 0.83594 0.83594 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33239 0.33239 0.00000 1.00000
  Sc2 Sc 0.66761 0.66761 0.00000 1.00000
  Sb1 Sb 0.42043 0.91910 0.24226 1.00000
  Sb2 Sb 0.26021 0.73979 0.76060 1.00000
  Sb3 Sb 0.57957 0.08090 0.75774 1.00000
  Sb4 Sb 0.08090 0.57957 0.24226 1.00000
  Sb5 Sb 0.73979 0.26021 0.23940 1.00000
  Sb6 Sb 0.91910 0.42043 0.75774 1.00000
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