Er15Fe4Ru4C25
Alexandria ALEXAlex-ID: agm005285720 · Space group: P3 (#143)
Basic Information
Formula
Er15Fe4Ru4C25
Alex-ID
agm005285720
Elements
4
Sites
48
Space group
P3 (#143)
Crystal system
trigonal
Volume
638.60
ų
Cell a
5.0881
Å
Cell b
12.0385
Å
Cell c
12.0385
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Er15Fe4Ru4C25
Er
15.00 · 31.3%
Fe
4.00 · 8.3%
Ru
4.00 · 8.3%
C
25.00 · 52.1%
Energy & Stability
Energy above hull
0.0203
eV/atom
Formation energy
-0.3027
eV/atom
Corrected total energy
-384.5243
eV
Raw total energy
-384.5243
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.4767
Total magnetisation
0.0858
μB
Additional Information
Prototype ID
A4B4C15D25_0_spg143
Decomposition
Er7Ru4C9 Er2FeC4
Computed at
2024-10-04 03:36:26
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: agm005285720).
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 agm005285720
data_agm005285720
_cell_length_a 5.08813
_cell_length_b 12.03847
_cell_length_c 12.03851
_cell_angle_alpha 120.00022
_cell_angle_beta 89.99975
_cell_angle_gamma 89.99918
_cell_volume 638.60411
_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 0.24691 0.11531 0.70976 1.00000
Er2 Er 0.24690 0.29023 0.40553 1.00000
Er3 Er 0.24688 0.59446 0.88469 1.00000
Er4 Er 0.74740 0.87869 0.59262 1.00000
Er5 Er 0.74736 0.40739 0.28607 1.00000
Er6 Er 0.74737 0.71393 0.12134 1.00000
Er7 Er 0.24184 0.63098 0.48436 1.00000
Er8 Er 0.24185 0.51561 0.14660 1.00000
Er9 Er 0.24187 0.85340 0.36902 1.00000
Er10 Er 0.74823 0.36448 0.85344 1.00000
Er11 Er 0.74827 0.14656 0.51105 1.00000
Er12 Er 0.74827 0.48896 0.63550 1.00000
Er13 Er 0.51755 0.83239 0.83359 1.00000
Er14 Er 0.51751 0.16639 0.99880 1.00000
Er15 Er 0.51752 0.00119 0.16760 1.00000
Fe1 Fe 0.02953 0.75074 0.73183 1.00000
Fe2 Fe 0.02944 0.26816 0.01887 1.00000
Fe3 Fe 0.02945 0.98110 0.24927 1.00000
Fe4 Fe 0.25495 0.33333 0.66665 1.00000
Ru1 Ru 0.73786 0.66667 0.33335 1.00000
Ru2 Ru 0.00141 0.13110 0.13538 1.00000
Ru3 Ru 0.00141 0.86461 0.99571 1.00000
Ru4 Ru 0.00145 0.00427 0.86888 1.00000
C1 C 0.24607 0.87648 0.58011 1.00000
C2 C 0.24602 0.41987 0.29633 1.00000
C3 C 0.24602 0.70363 0.12353 1.00000
C4 C 0.74945 0.12160 0.69800 1.00000
C5 C 0.74942 0.30201 0.42360 1.00000
C6 C 0.74940 0.57640 0.87841 1.00000
C7 C 0.18653 0.86858 0.68775 1.00000
C8 C 0.18643 0.31223 0.18078 1.00000
C9 C 0.18647 0.81918 0.13144 1.00000
C10 C 0.79631 0.09343 0.79289 1.00000
C11 C 0.79628 0.20714 0.30053 1.00000
C12 C 0.79627 0.69948 0.90663 1.00000
C13 C 0.24940 0.35516 0.82982 1.00000
C14 C 0.24943 0.17015 0.52530 1.00000
C15 C 0.24943 0.47469 0.64484 1.00000
C16 C 0.73705 0.63376 0.47968 1.00000
C17 C 0.73705 0.52033 0.15412 1.00000
C18 C 0.73707 0.84590 0.36625 1.00000
C19 C 0.23072 0.31992 0.92078 1.00000
C20 C 0.23077 0.07921 0.39911 1.00000
C21 C 0.23079 0.60089 0.68009 1.00000
C22 C 0.76934 0.67932 0.60736 1.00000
C23 C 0.76925 0.39267 0.07197 1.00000
C24 C 0.76932 0.92803 0.32070 1.00000
C25 C 0.26447 0.99999 0.00001 1.00000
