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ErTm3(ThSb3)2

Alexandria ALEX

Alex-ID: agm034305350 · Space group: C2/m (#12)

Basic Information

Formula
ErTm3(ThSb3)2
Alex-ID
agm034305350
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.85
ų
Cell a
9.8188
Å
Cell b
9.8188
Å
Cell c
8.7637
Å
α angle
77.26
°
β angle
102.74
°
γ angle
153.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3(ThSb3)2
Er
1.00 · 8.3%
Tm
3.00 · 25.0%
Th
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.0202
eV/atom
Corrected total energy
-69.7994
eV
Raw total energy
-69.7994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
3.5267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tm2ThSb3 Er2TmThSb4 ThSb

Computed at

2025-02-03 02:28:52

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: agm034305350).

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 agm034305350
data_agm034305350
_cell_length_a     9.81881
_cell_length_b     9.81881
_cell_length_c     8.76367
_cell_angle_alpha  77.25632
_cell_angle_beta   102.74368
_cell_angle_gamma  153.99354
_cell_volume       360.84525
_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 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83173 0.16827 0.16544 1.00000
  Tm3 Tm 0.16827 0.83173 0.83456 1.00000
  Th1 Th 0.16482 0.83518 0.33099 1.00000
  Th2 Th 0.83518 0.16482 0.66901 1.00000
  Sb1 Sb 0.33535 0.66465 0.40926 1.00000
  Sb2 Sb 0.33414 0.66586 0.92620 1.00000
  Sb3 Sb 0.66465 0.33535 0.59074 1.00000
  Sb4 Sb 0.00400 0.99600 0.75296 1.00000
  Sb5 Sb 0.99600 0.00400 0.24704 1.00000
  Sb6 Sb 0.66586 0.33414 0.07380 1.00000
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