Cr7C3
Alexandria ALEXAlex-ID: agm005270685 · Space group: P6_3mc (#186)
Basic Information
Formula
Cr7C3
Alex-ID
agm005270685
Elements
2
Sites
80
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
752.49
ų
Cell a
13.9012
Å
Cell b
13.9012
Å
Cell c
4.4964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cr7C3
Cr
56.00 · 70.0%
C
24.00 · 30.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1207
eV/atom
Corrected total energy
-769.9398
eV
Raw total energy
-769.9398
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
69.0388
Total magnetisation
0.0028
μB
Additional Information
Prototype ID
A3B7_20_spg186
Decomposition
Cr7C3
Computed at
2023-02-24 11:07:48.318277
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: agm005270685).
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 agm005270685
data_agm005270685
_cell_length_a 13.90117
_cell_length_b 13.90117
_cell_length_c 4.49641
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00017
_cell_volume 752.48655
_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
Cr1 Cr 0.33333 0.66667 0.77252 1.00000
Cr2 Cr 0.66667 0.33333 0.27252 1.00000
Cr3 Cr 0.06135 0.93865 0.06340 1.00000
Cr4 Cr 0.87730 0.93865 0.06339 1.00000
Cr5 Cr 0.06135 0.12270 0.06339 1.00000
Cr6 Cr 0.93865 0.06135 0.56340 1.00000
Cr7 Cr 0.12270 0.06135 0.56339 1.00000
Cr8 Cr 0.93865 0.87730 0.56339 1.00000
Cr9 Cr 0.16674 0.33348 0.26139 1.00000
Cr10 Cr 0.16674 0.83326 0.26139 1.00000
Cr11 Cr 0.66652 0.83326 0.26139 1.00000
Cr12 Cr 0.83326 0.66652 0.76139 1.00000
Cr13 Cr 0.83326 0.16674 0.76139 1.00000
Cr14 Cr 0.33348 0.16674 0.76139 1.00000
Cr15 Cr 0.22730 0.45460 0.74763 1.00000
Cr16 Cr 0.22730 0.77270 0.74763 1.00000
Cr17 Cr 0.54540 0.77270 0.74763 1.00000
Cr18 Cr 0.77270 0.54540 0.24763 1.00000
Cr19 Cr 0.77270 0.22730 0.24763 1.00000
Cr20 Cr 0.45460 0.22730 0.24763 1.00000
Cr21 Cr 0.27302 0.54605 0.24679 1.00000
Cr22 Cr 0.27302 0.72698 0.24679 1.00000
Cr23 Cr 0.45395 0.72698 0.24679 1.00000
Cr24 Cr 0.72698 0.45395 0.74679 1.00000
Cr25 Cr 0.72698 0.27302 0.74679 1.00000
Cr26 Cr 0.54605 0.27302 0.74679 1.00000
Cr27 Cr 0.56170 0.12340 0.44395 1.00000
Cr28 Cr 0.56170 0.43830 0.44394 1.00000
Cr29 Cr 0.87660 0.43830 0.44395 1.00000
Cr30 Cr 0.43830 0.87660 0.94395 1.00000
Cr31 Cr 0.43830 0.56170 0.94394 1.00000
Cr32 Cr 0.12340 0.56170 0.94395 1.00000
Cr33 Cr 0.27133 0.04433 0.25823 1.00000
Cr34 Cr 0.77300 0.72867 0.25823 1.00000
Cr35 Cr 0.95568 0.22700 0.25823 1.00000
Cr36 Cr 0.77300 0.04432 0.25823 1.00000
Cr37 Cr 0.95567 0.72867 0.25823 1.00000
Cr38 Cr 0.27133 0.22700 0.25823 1.00000
Cr39 Cr 0.72867 0.95567 0.75823 1.00000
Cr40 Cr 0.22700 0.27133 0.75823 1.00000
Cr41 Cr 0.04432 0.77300 0.75823 1.00000
Cr42 Cr 0.22700 0.95568 0.75823 1.00000
Cr43 Cr 0.04433 0.27133 0.75823 1.00000
Cr44 Cr 0.72867 0.77300 0.75823 1.00000
Cr45 Cr 0.43770 0.06184 0.94568 1.00000
Cr46 Cr 0.62414 0.56230 0.94568 1.00000
Cr47 Cr 0.93817 0.37586 0.94569 1.00000
Cr48 Cr 0.62414 0.06183 0.94569 1.00000
Cr49 Cr 0.93816 0.56230 0.94568 1.00000
Cr50 Cr 0.43770 0.37586 0.94568 1.00000
Cr51 Cr 0.56230 0.93816 0.44568 1.00000
Cr52 Cr 0.37586 0.43770 0.44568 1.00000
Cr53 Cr 0.06183 0.62414 0.44569 1.00000
Cr54 Cr 0.37586 0.93817 0.44569 1.00000
Cr55 Cr 0.06184 0.43770 0.44568 1.00000
Cr56 Cr 0.56230 0.62414 0.44568 1.00000
C1 C 0.09419 0.18839 0.46983 1.00000
C2 C 0.09419 0.90581 0.46984 1.00000
C3 C 0.81161 0.90581 0.46983 1.00000
C4 C 0.90581 0.81161 0.96983 1.00000
C5 C 0.90581 0.09419 0.96984 1.00000
C6 C 0.18839 0.09419 0.96983 1.00000
C7 C 0.40561 0.81123 0.53293 1.00000
C8 C 0.40561 0.59439 0.53292 1.00000
C9 C 0.18877 0.59439 0.53293 1.00000
C10 C 0.59439 0.18877 0.03293 1.00000
C11 C 0.59439 0.40561 0.03292 1.00000
C12 C 0.81123 0.40561 0.03293 1.00000
C13 C 0.40685 0.09475 0.53426 1.00000
C14 C 0.68790 0.59315 0.53425 1.00000
C15 C 0.90525 0.31210 0.53426 1.00000
C16 C 0.68790 0.09475 0.53426 1.00000
C17 C 0.90525 0.59315 0.53426 1.00000
C18 C 0.40685 0.31210 0.53425 1.00000
C19 C 0.59315 0.90525 0.03426 1.00000
C20 C 0.31210 0.40685 0.03425 1.00000
C21 C 0.09475 0.68790 0.03426 1.00000
C22 C 0.31210 0.90525 0.03426 1.00000
C23 C 0.09475 0.40685 0.03426 1.00000
C24 C 0.59315 0.68790 0.03425 1.00000
