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Er2ScCo6(B2C)3

Alexandria ALEX

Alex-ID: agm010897347 · Space group: I4/mmm (#139)

Basic Information

Formula
Er2ScCo6(B2C)3
Alex-ID
agm010897347
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.25
ų
Cell a
15.7993
Å
Cell b
15.7993
Å
Cell c
15.7993
Å
α angle
167.38
°
β angle
167.38
°
γ angle
17.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ScCo6(B2C)3
Er
2.00 · 11.1%
Sc
1.00 · 5.6%
Co
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.4369
eV/atom
Corrected total energy
-133.8010
eV
Raw total energy
-133.8009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.3738
Total magnetisation
1.1704
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

Er(CoB)4 Sc(CoB)2 Sc2B3C ErCoC2 C

Computed at

2024-05-27 02:48:22.455463

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: agm010897347).

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 agm010897347
data_agm010897347
_cell_length_a     15.79932
_cell_length_b     15.79932
_cell_length_c     15.79932
_cell_angle_alpha  167.37992
_cell_angle_beta   167.37992
_cell_angle_gamma  17.88395
_cell_volume       188.24681
_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 0.83408 0.83408 0.00000 1.00000
  Er2 Er 0.16592 0.16592 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.41758 0.91758 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Co3 Co 0.08242 0.58242 0.50000 1.00000
  Co4 Co 0.91758 0.41758 0.50000 1.00000
  Co5 Co 0.25000 0.75000 0.50000 1.00000
  Co6 Co 0.58242 0.08242 0.50000 1.00000
  B1 B 0.38199 0.38199 0.00000 1.00000
  B2 B 0.71439 0.71439 0.00000 1.00000
  B3 B 0.04781 0.04781 0.00000 1.00000
  B4 B 0.95219 0.95219 0.00000 1.00000
  B5 B 0.28561 0.28561 0.00000 1.00000
  B6 B 0.61801 0.61801 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33374 0.33374 0.00000 1.00000
  C3 C 0.66626 0.66626 0.00000 1.00000
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