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ErTh4Sb5

Alexandria ALEX

Alex-ID: agm006105652 · Space group: Immm (#71)

Basic Information

Formula
ErTh4Sb5
Alex-ID
agm006105652
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
317.68
ų
Cell a
4.4746
Å
Cell b
6.3351
Å
Cell c
11.8586
Å
α angle
105.49
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh4Sb5
Er
1.00 · 10.0%
Th
4.00 · 40.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.9374
eV/atom
Corrected total energy
-64.2380
eV
Raw total energy
-64.2380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.2517
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Er2ThSb3 ThSb

Computed at

2023-10-18 00:05:17

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: agm006105652).

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 agm006105652
data_agm006105652
_cell_length_a     4.47461
_cell_length_b     6.33513
_cell_length_c     11.85860
_cell_angle_alpha  105.49243
_cell_angle_beta   100.87491
_cell_angle_gamma  90.00000
_cell_volume       317.67582
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.39991 0.39991 0.79981 1.00000
  Th2 Th 0.80183 0.80183 0.60366 1.00000
  Th3 Th 0.19817 0.19817 0.39634 1.00000
  Th4 Th 0.60009 0.60009 0.20019 1.00000
  Sb1 Sb 0.59557 0.09557 0.19115 1.00000
  Sb2 Sb 0.79916 0.29916 0.59833 1.00000
  Sb3 Sb 0.20084 0.70084 0.40167 1.00000
  Sb4 Sb 0.00000 0.50000 0.00000 1.00000
  Sb5 Sb 0.40443 0.90443 0.80885 1.00000
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