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ErThSb2

Alexandria ALEX

Alex-ID: agm034507488 · Space group: C2/m (#12)

Basic Information

Formula
ErThSb2
Alex-ID
agm034507488
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.86
ų
Cell a
9.9209
Å
Cell b
9.9209
Å
Cell c
8.8356
Å
α angle
76.95
°
β angle
103.05
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErThSb2
Er
3.00 · 25.0%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.9998
eV/atom
Corrected total energy
-72.6875
eV
Raw total energy
-72.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

Er2ThSb3 ThSb

Computed at

2025-04-01 18:54:01

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: agm034507488).

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 agm034507488
data_agm034507488
_cell_length_a     9.92094
_cell_length_b     9.92094
_cell_length_c     8.83559
_cell_angle_alpha  76.94557
_cell_angle_beta   103.05443
_cell_angle_gamma  154.14941
_cell_volume       368.86424
_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 0.16920 0.83080 0.83570 1.00000
  Er2 Er 0.83080 0.16920 0.16430 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.83591 0.16409 0.66968 1.00000
  Th3 Th 0.16409 0.83591 0.33032 1.00000
  Sb1 Sb 0.33429 0.66571 0.92512 1.00000
  Sb2 Sb 0.33210 0.66790 0.40781 1.00000
  Sb3 Sb 0.66571 0.33429 0.07488 1.00000
  Sb4 Sb 0.99526 0.00474 0.23932 1.00000
  Sb5 Sb 0.00474 0.99526 0.76068 1.00000
  Sb6 Sb 0.66790 0.33210 0.59219 1.00000
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