Ho4C7
Alexandria ALEXAlex-ID: agm003249643 · Space group: P2_1/c (#14)
Basic Information
Formula
Ho4C7
Alex-ID
agm003249643
Elements
2
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
678.49
ų
Cell a
12.8836
Å
Cell b
3.7658
Å
Cell c
13.9970
Å
α angle
87.58
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho4C7
C
28.00 · 63.6%
Ho
16.00 · 36.4%
Energy & Stability
Energy above hull
0.0798
eV/atom
Formation energy
-0.2161
eV/atom
Corrected total energy
-341.0319
eV
Raw total energy
-341.0319
eV
Electronic Structure
Indirect band gap
0.6008
eV
Direct band gap
0.9439
eV
DOS at Fermi level
-0.2228
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B7_0_spg14
Decomposition
Ho4C7
Computed at
2021-12-20 15:45:17.820578
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: agm003249643).
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 agm003249643
data_agm003249643
_cell_length_a 12.88360
_cell_length_b 3.76580
_cell_length_c 13.99705
_cell_angle_alpha 87.57716
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 678.48784
_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
C1 C 0.11162 0.73664 0.05392 1.00000
C2 C 0.61162 0.26336 0.44608 1.00000
C3 C 0.88838 0.26336 0.94608 1.00000
C4 C 0.38838 0.73664 0.55392 1.00000
C5 C 0.64480 0.72141 0.65870 1.00000
C6 C 0.14480 0.27859 0.84130 1.00000
C7 C 0.35520 0.27859 0.34130 1.00000
C8 C 0.85520 0.72141 0.15870 1.00000
C9 C 0.91144 0.74659 0.54620 1.00000
C10 C 0.41144 0.25341 0.95380 1.00000
C11 C 0.08856 0.25341 0.45380 1.00000
C12 C 0.58856 0.74659 0.04620 1.00000
C13 C 0.92837 0.79080 0.73292 1.00000
C14 C 0.42837 0.20920 0.76708 1.00000
C15 C 0.07163 0.20920 0.26708 1.00000
C16 C 0.57163 0.79080 0.23292 1.00000
C17 C 0.69884 0.78106 0.84021 1.00000
C18 C 0.19884 0.21894 0.65979 1.00000
C19 C 0.30116 0.21894 0.15979 1.00000
C20 C 0.80116 0.78106 0.34021 1.00000
C21 C 0.90547 0.75851 0.64119 1.00000
C22 C 0.40547 0.24149 0.85881 1.00000
C23 C 0.09453 0.24149 0.35881 1.00000
C24 C 0.59453 0.75851 0.14119 1.00000
C25 C 0.66683 0.76076 0.74905 1.00000
C26 C 0.16683 0.23924 0.75095 1.00000
C27 C 0.33317 0.23924 0.25095 1.00000
C28 C 0.83317 0.76076 0.24905 1.00000
Ho1 Ho 0.02179 0.76430 0.89216 1.00000
Ho2 Ho 0.52179 0.23570 0.60784 1.00000
Ho3 Ho 0.97821 0.23570 0.10784 1.00000
Ho4 Ho 0.47821 0.76430 0.39216 1.00000
Ho5 Ho 0.02298 0.25103 0.61011 1.00000
Ho6 Ho 0.52298 0.74897 0.88989 1.00000
Ho7 Ho 0.97702 0.74897 0.38989 1.00000
Ho8 Ho 0.47702 0.25103 0.11011 1.00000
Ho9 Ho 0.81092 0.28264 0.79156 1.00000
Ho10 Ho 0.31092 0.71736 0.70844 1.00000
Ho11 Ho 0.18908 0.71736 0.20844 1.00000
Ho12 Ho 0.68908 0.28264 0.29156 1.00000
Ho13 Ho 0.77924 0.75385 0.99608 1.00000
Ho14 Ho 0.27924 0.24615 0.50392 1.00000
Ho15 Ho 0.22076 0.24615 0.00392 1.00000
Ho16 Ho 0.72076 0.75385 0.49608 1.00000
