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Er2Tm2ScCo2

Alexandria ALEX

Alex-ID: agm024887505 · Space group: C2/m (#12)

Basic Information

Formula
Er2Tm2ScCo2
Alex-ID
agm024887505
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.59
ų
Cell a
6.0680
Å
Cell b
6.0680
Å
Cell c
8.5036
Å
α angle
65.36
°
β angle
114.64
°
γ angle
145.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm2ScCo2
Er
2.00 · 28.6%
Tm
2.00 · 28.6%
Sc
1.00 · 14.3%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.1859
eV/atom
Corrected total energy
-39.9488
eV
Raw total energy
-39.9488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9848
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

ErTm2Co Er3Co Sc3Co ScCo

Computed at

2025-05-22 13:29:11

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: agm024887505).

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 agm024887505
data_agm024887505
_cell_length_a     6.06804
_cell_length_b     6.06804
_cell_length_c     8.50363
_cell_angle_alpha  65.35709
_cell_angle_beta   114.64291
_cell_angle_gamma  145.49115
_cell_volume       159.58791
_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 0.88347 0.11653 0.07453 1.00000
  Er2 Er 0.11653 0.88347 0.92547 1.00000
  Tm1 Tm 0.33048 0.66952 0.68915 1.00000
  Tm2 Tm 0.66952 0.33048 0.31085 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.32874 0.67126 0.27373 1.00000
  Co2 Co 0.67126 0.32874 0.72627 1.00000
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