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CeY(B2Ir3)2

Alexandria ALEX

Alex-ID: agm021982959 · Space group: Pmmm (#47)

Basic Information

Formula
CeY(B2Ir3)2
Alex-ID
agm021982959
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
164.80
ų
Cell a
3.1771
Å
Cell b
5.4741
Å
Cell c
9.4758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY(B2Ir3)2
Ce
1.00 · 8.3%
Y
1.00 · 8.3%
B
4.00 · 33.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.6705
eV/atom
Corrected total energy
-100.3182
eV
Raw total energy
-100.3182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.9780
Total magnetisation
0.2141
μB

Additional Information

Prototype ID

ABC4D6_60_spg47

Decomposition

Ce3(B3Ir4)2 Ce2(B2Ir3)3 Y3(B3Ir4)2 Ce2B2Ir5

Computed at

2024-12-02 21:52:55

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: agm021982959).

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 agm021982959
data_agm021982959
_cell_length_a     3.17708
_cell_length_b     5.47413
_cell_length_c     9.47581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.80086
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.50000 0.83151 1.00000
  B2 B 0.00000 0.00000 0.33477 1.00000
  B3 B 0.00000 0.00000 0.66523 1.00000
  B4 B 0.00000 0.50000 0.16849 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.50000 0.75109 0.75062 1.00000
  Ir4 Ir 0.50000 0.24891 0.24938 1.00000
  Ir5 Ir 0.50000 0.24891 0.75062 1.00000
  Ir6 Ir 0.50000 0.75109 0.24938 1.00000
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