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YbIr3C

Alexandria ALEX

Alex-ID: agm002140682 · Space group: P-1 (#2)

Basic Information

Formula
YbIr3C
Alex-ID
agm002140682
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.45
ų
Cell a
8.7842
Å
Cell b
6.1299
Å
Cell c
6.8722
Å
α angle
48.70
°
β angle
144.28
°
γ angle
150.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbIr3C
C
1.00 · 20.0%
Ir
3.00 · 60.0%
Yb
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2795
eV/atom
Formation energy
0.8993
eV/atom
Corrected total energy
-32.8362
eV
Raw total energy
-32.8362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0001
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC3_704_spg2

Decomposition

YbIr2 C Ir

Computed at

2017-04-12 07:52:12

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: agm002140682).

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 agm002140682
data_agm002140682
_cell_length_a     8.78421
_cell_length_b     6.12994
_cell_length_c     6.87219
_cell_angle_alpha  48.69833
_cell_angle_beta   144.28015
_cell_angle_gamma  150.90551
_cell_volume       103.44640
_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
  C1 C 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Yb1 Yb 0.50000 0.50000 0.50000 1.00000
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