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Er3Th(ScRu3)2

Alexandria ALEX

Alex-ID: agm042183307 · Space group: Immm (#71)

Basic Information

Formula
Er3Th(ScRu3)2
Alex-ID
agm042183307
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
224.54
ų
Cell a
8.1808
Å
Cell b
8.1808
Å
Cell c
6.7074
Å
α angle
65.93
°
β angle
114.07
°
γ angle
146.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Th(ScRu3)2
Er
3.00 · 25.0%
Th
1.00 · 8.3%
Sc
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.4789
eV/atom
Corrected total energy
-95.1761
eV
Raw total energy
-95.1761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_319_spg12

Decomposition

Er5ThRu6 ThSc5Ru6

Computed at

2025-02-26 02:45:20

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: agm042183307).

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 agm042183307
data_agm042183307
_cell_length_a     8.18078
_cell_length_b     8.18078
_cell_length_c     6.70736
_cell_angle_alpha  65.92893
_cell_angle_beta   114.07107
_cell_angle_gamma  146.43450
_cell_volume       224.53931
_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 0.67543 0.32457 0.17556 1.00000
  Er2 Er 0.32457 0.67543 0.82444 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33523 0.66477 0.33521 1.00000
  Sc2 Sc 0.66477 0.33523 0.66479 1.00000
  Ru1 Ru 0.16566 0.83434 0.91785 1.00000
  Ru2 Ru 0.49996 0.50004 0.75232 1.00000
  Ru3 Ru 0.83434 0.16566 0.08215 1.00000
  Ru4 Ru 0.83403 0.16597 0.58566 1.00000
  Ru5 Ru 0.50004 0.49996 0.24768 1.00000
  Ru6 Ru 0.16597 0.83403 0.41434 1.00000
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