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Er8Th3Sc2

Alexandria ALEX

Alex-ID: agm005606707 · Space group: P-1 (#2)

Basic Information

Formula
Er8Th3Sc2
Alex-ID
agm005606707
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
391.55
ų
Cell a
6.0727
Å
Cell b
6.0693
Å
Cell c
10.9651
Å
α angle
79.65
°
β angle
89.82
°
γ angle
99.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Th3Sc2
Er
8.00 · 61.5%
Th
3.00 · 23.1%
Sc
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-70.8551
eV
Raw total energy
-70.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
20.3458
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Er8Th Er2Th Sc

Computed at

2023-06-16 10:49:25.138810

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: agm005606707).

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 agm005606707
data_agm005606707
_cell_length_a     6.07267
_cell_length_b     6.06926
_cell_length_c     10.96514
_cell_angle_alpha  79.65123
_cell_angle_beta   89.81791
_cell_angle_gamma  99.77907
_cell_volume       391.55048
_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 0.07806 0.46238 0.15567 1.00000
  Er2 Er 0.92194 0.53762 0.84433 1.00000
  Er3 Er 0.15197 0.92476 0.31111 1.00000
  Er4 Er 0.84803 0.07524 0.68889 1.00000
  Er5 Er 0.30751 0.84216 0.61205 1.00000
  Er6 Er 0.39048 0.30653 0.76490 1.00000
  Er7 Er 0.60952 0.69347 0.23510 1.00000
  Er8 Er 0.69249 0.15784 0.38795 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.53883 0.23222 0.07584 1.00000
  Th3 Th 0.46117 0.76778 0.92416 1.00000
  Sc1 Sc 0.76935 0.61320 0.53629 1.00000
  Sc2 Sc 0.23065 0.38680 0.46371 1.00000
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