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Ce2FeB2Ir2Pd3

Alexandria ALEX

Alex-ID: agm010712424 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce2FeB2Ir2Pd3
Alex-ID
agm010712424
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
306.90
ų
Cell a
3.0491
Å
Cell b
9.5451
Å
Cell c
10.5452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2FeB2Ir2Pd3
Ce
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Ir
4.00 · 20.0%
Pd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3068
eV/atom
Formation energy
-0.4036
eV/atom
Corrected total energy
-142.0427
eV
Raw total energy
-142.0427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
19.0992
Total magnetisation
1.5985
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Ce2B2Ir5 Ce(FeB3)2 Ce(FeB)4 CePd3 FeB

Computed at

2024-06-24 11:52:50.546316

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: agm010712424).

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 agm010712424
data_agm010712424
_cell_length_a     3.04907
_cell_length_b     9.54510
_cell_length_c     10.54519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.90405
_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 0.50000 0.76884 0.86436 1.00000
  Ce2 Ce 0.50000 0.23116 0.13564 1.00000
  Ce3 Ce 0.50000 0.73116 0.36436 1.00000
  Ce4 Ce 0.50000 0.26884 0.63564 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.38695 0.37226 1.00000
  B2 B 0.50000 0.61305 0.62774 1.00000
  B3 B 0.50000 0.11305 0.87226 1.00000
  B4 B 0.50000 0.88695 0.12774 1.00000
  Ir1 Ir 0.00000 0.26973 0.89033 1.00000
  Ir2 Ir 0.00000 0.73027 0.10967 1.00000
  Ir3 Ir 0.00000 0.23027 0.39033 1.00000
  Ir4 Ir 0.00000 0.76973 0.60967 1.00000
  Pd1 Pd 0.00000 0.47951 0.23294 1.00000
  Pd2 Pd 0.00000 0.52049 0.76706 1.00000
  Pd3 Pd 0.00000 0.97951 0.26706 1.00000
  Pd4 Pd 0.00000 0.02049 0.73294 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pd6 Pd 0.00000 0.50000 0.50000 1.00000
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