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Er3Th2Sc

Alexandria ALEX

Alex-ID: agm005665635 · Space group: C2/m (#12)

Basic Information

Formula
Er3Th2Sc
Alex-ID
agm005665635
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.92
ų
Cell a
11.6432
Å
Cell b
11.6432
Å
Cell c
9.8711
Å
α angle
72.03
°
β angle
72.03
°
γ angle
16.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Th2Sc
Er
6.00 · 50.0%
Th
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
0.1496
eV/atom
Corrected total energy
-67.9343
eV
Raw total energy
-67.9343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.2593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_878_spg12

Decomposition

Er2Th Th Sc

Computed at

2023-09-03 06:02:00.664468

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: agm005665635).

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 agm005665635
data_agm005665635
_cell_length_a     11.64324
_cell_length_b     11.64324
_cell_length_c     9.87109
_cell_angle_alpha  72.03374
_cell_angle_beta   72.03374
_cell_angle_gamma  16.91440
_cell_volume       369.91694
_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 0.30342 0.30342 0.71972 1.00000
  Er2 Er 0.06956 0.06956 0.22096 1.00000
  Er3 Er 0.44103 0.44103 0.44387 1.00000
  Er4 Er 0.69658 0.69658 0.28028 1.00000
  Er5 Er 0.55897 0.55897 0.55613 1.00000
  Er6 Er 0.93044 0.93044 0.77904 1.00000
  Th1 Th 0.30964 0.30964 0.37249 1.00000
  Th2 Th 0.69036 0.69036 0.62751 1.00000
  Th3 Th 0.92541 0.92541 0.13336 1.00000
  Th4 Th 0.07459 0.07459 0.86664 1.00000
  Sc1 Sc 0.31092 0.31092 0.03820 1.00000
  Sc2 Sc 0.68908 0.68908 0.96180 1.00000
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