CeY3(Fe14B)2
Alexandria ALEXAlex-ID: agm020026548 · Space group: Cmmm (#65)
Basic Information
Formula
CeY3(Fe14B)2
Alex-ID
agm020026548
Elements
4
Sites
68
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
905.40
ų
Cell a
8.7138
Å
Cell b
8.7138
Å
Cell c
11.9241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CeY3(Fe14B)2
Ce
2.00 · 2.9%
Y
6.00 · 8.8%
Fe
56.00 · 82.4%
B
4.00 · 5.9%
Energy & Stability
Energy above hull
0.0058
eV/atom
Formation energy
-0.1009
eV/atom
Corrected total energy
-558.1274
eV
Raw total energy
-558.1274
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
49.9079
Total magnetisation
122.4429
μB
Additional Information
Prototype ID
AB2C3D28_0_spg65
Decomposition
Y2Fe14B CeFe Ce(FeB)4 Fe
Computed at
2024-10-26 23:07:25.977271
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: agm020026548).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020026548
data_agm020026548
_cell_length_a 8.71383
_cell_length_b 8.71383
_cell_length_c 11.92407
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.05711
_cell_volume 905.40367
_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 0.23450 0.76550 0.50000 1.00000
Ce2 Ce 0.76550 0.23450 0.50000 1.00000
Y1 Y 0.26731 0.26731 0.00000 1.00000
Y2 Y 0.73269 0.73269 0.00000 1.00000
Y3 Y 0.64500 0.64500 0.50000 1.00000
Y4 Y 0.35500 0.35500 0.50000 1.00000
Y5 Y 0.85647 0.14353 0.00000 1.00000
Y6 Y 0.14353 0.85647 0.00000 1.00000
Fe1 Fe 0.18217 0.81783 0.25320 1.00000
Fe2 Fe 0.81783 0.18217 0.25320 1.00000
Fe3 Fe 0.31689 0.31689 0.75431 1.00000
Fe4 Fe 0.68311 0.68311 0.75431 1.00000
Fe5 Fe 0.81783 0.18217 0.74680 1.00000
Fe6 Fe 0.18217 0.81783 0.74680 1.00000
Fe7 Fe 0.68311 0.68311 0.24569 1.00000
Fe8 Fe 0.31689 0.31689 0.24569 1.00000
Fe9 Fe 0.40286 0.59714 0.29934 1.00000
Fe10 Fe 0.59714 0.40286 0.29934 1.00000
Fe11 Fe 0.09731 0.09731 0.79969 1.00000
Fe12 Fe 0.90269 0.90269 0.79969 1.00000
Fe13 Fe 0.59714 0.40286 0.70066 1.00000
Fe14 Fe 0.40286 0.59714 0.70066 1.00000
Fe15 Fe 0.90269 0.90269 0.20031 1.00000
Fe16 Fe 0.09731 0.09731 0.20031 1.00000
Fe17 Fe 0.14104 0.53738 0.32486 1.00000
Fe18 Fe 0.85896 0.46262 0.32486 1.00000
Fe19 Fe 0.35900 0.03717 0.82563 1.00000
Fe20 Fe 0.64100 0.96283 0.82563 1.00000
Fe21 Fe 0.85896 0.46262 0.67514 1.00000
Fe22 Fe 0.14104 0.53738 0.67514 1.00000
Fe23 Fe 0.64100 0.96283 0.17437 1.00000
Fe24 Fe 0.35900 0.03717 0.17437 1.00000
Fe25 Fe 0.53738 0.14104 0.32486 1.00000
Fe26 Fe 0.46262 0.85896 0.32486 1.00000
Fe27 Fe 0.03717 0.35900 0.82563 1.00000
Fe28 Fe 0.96283 0.64100 0.82563 1.00000
Fe29 Fe 0.46262 0.85896 0.67514 1.00000
Fe30 Fe 0.53738 0.14104 0.67514 1.00000
Fe31 Fe 0.96283 0.64100 0.17437 1.00000
Fe32 Fe 0.03717 0.35900 0.17437 1.00000
Fe33 Fe 0.50000 0.50000 0.11569 1.00000
Fe34 Fe 0.00000 0.00000 0.61593 1.00000
Fe35 Fe 0.50000 0.50000 0.88431 1.00000
Fe36 Fe 0.00000 0.00000 0.38407 1.00000
Fe37 Fe 0.93337 0.72466 0.37272 1.00000
Fe38 Fe 0.06663 0.27534 0.37272 1.00000
Fe39 Fe 0.56635 0.22476 0.87326 1.00000
Fe40 Fe 0.43365 0.77524 0.87326 1.00000
Fe41 Fe 0.06663 0.27534 0.62728 1.00000
Fe42 Fe 0.93337 0.72466 0.62728 1.00000
Fe43 Fe 0.43365 0.77524 0.12674 1.00000
Fe44 Fe 0.56635 0.22476 0.12674 1.00000
Fe45 Fe 0.72466 0.93337 0.37272 1.00000
Fe46 Fe 0.27534 0.06663 0.37272 1.00000
Fe47 Fe 0.22476 0.56635 0.87326 1.00000
Fe48 Fe 0.77524 0.43365 0.87326 1.00000
Fe49 Fe 0.27534 0.06663 0.62728 1.00000
Fe50 Fe 0.72466 0.93337 0.62728 1.00000
Fe51 Fe 0.77524 0.43365 0.12674 1.00000
Fe52 Fe 0.22476 0.56635 0.12674 1.00000
Fe53 Fe 0.00000 0.50000 0.50000 1.00000
Fe54 Fe 0.50000 0.00000 0.00000 1.00000
Fe55 Fe 0.50000 0.00000 0.50000 1.00000
Fe56 Fe 0.00000 0.50000 0.00000 1.00000
B1 B 0.87545 0.87545 0.50000 1.00000
B2 B 0.12455 0.12455 0.50000 1.00000
B3 B 0.62480 0.37520 0.00000 1.00000
B4 B 0.37520 0.62480 0.00000 1.00000
