Ho7C2I12N
Alexandria ALEXAlex-ID: agm005255083 · Space group: P-1 (#2)
Basic Information
Formula
Ho7C2I12N
Alex-ID
agm005255083
Elements
4
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,638.98
ų
Cell a
9.8989
Å
Cell b
10.9235
Å
Cell c
16.9802
Å
α angle
101.85
°
β angle
92.76
°
γ angle
112.87
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho7C2I12N
Ho
14.00 · 31.8%
C
4.00 · 9.1%
I
24.00 · 54.5%
N
2.00 · 4.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3245
eV/atom
Corrected total energy
-212.3786
eV
Raw total energy
-212.3786
eV
Electronic Structure
Indirect band gap
1.1946
eV
Direct band gap
1.2061
eV
DOS at Fermi level
-0.0359
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C7D12_1_spg2
Decomposition
Ho7C2I12N
Computed at
2022-12-14 03:54:03.693828
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: agm005255083).
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 agm005255083
data_agm005255083
_cell_length_a 9.89889
_cell_length_b 10.92347
_cell_length_c 16.98020
_cell_angle_alpha 101.84917
_cell_angle_beta 92.75848
_cell_angle_gamma 112.86759
_cell_volume 1638.97546
_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
Ho1 Ho 0.05004 0.76228 0.69120 1.00000
Ho2 Ho 0.94996 0.23772 0.30880 1.00000
Ho3 Ho 0.43205 0.06837 0.23621 1.00000
Ho4 Ho 0.56795 0.93163 0.76379 1.00000
Ho5 Ho 0.01739 0.93673 0.17890 1.00000
Ho6 Ho 0.98261 0.06327 0.82110 1.00000
Ho7 Ho 0.85805 0.04201 0.01914 1.00000
Ho8 Ho 0.14195 0.95799 0.98086 1.00000
Ho9 Ho 0.36194 0.36919 0.35341 1.00000
Ho10 Ho 0.63806 0.63081 0.64659 1.00000
Ho11 Ho 0.16004 0.04499 0.38485 1.00000
Ho12 Ho 0.83996 0.95501 0.61515 1.00000
Ho13 Ho 0.21482 0.24789 0.15005 1.00000
Ho14 Ho 0.78518 0.75211 0.84995 1.00000
C1 C 0.25194 0.13364 0.26514 1.00000
C2 C 0.74806 0.86636 0.73486 1.00000
C3 C 0.13252 0.17367 0.28309 1.00000
C4 C 0.86748 0.82633 0.71691 1.00000
I1 I 0.44732 0.53806 0.23178 1.00000
I2 I 0.55268 0.46194 0.76822 1.00000
I3 I 0.20425 0.30253 0.97052 1.00000
I4 I 0.79575 0.69747 0.02948 1.00000
I5 I 0.06205 0.23756 0.69756 1.00000
I6 I 0.93795 0.76244 0.30244 1.00000
I7 I 0.67033 0.33705 0.33464 1.00000
I8 I 0.32967 0.66295 0.66536 1.00000
I9 I 0.46838 0.17413 0.07718 1.00000
I10 I 0.53162 0.82587 0.92282 1.00000
I11 I 0.15727 0.51026 0.40749 1.00000
I12 I 0.84273 0.48974 0.59251 1.00000
I13 I 0.22487 0.80148 0.10910 1.00000
I14 I 0.77513 0.19852 0.89090 1.00000
I15 I 0.29043 0.02942 0.81210 1.00000
I16 I 0.70957 0.97058 0.18790 1.00000
I17 I 0.89269 0.09890 0.45017 1.00000
I18 I 0.10731 0.90110 0.54983 1.00000
I19 I 0.60087 0.06892 0.62757 1.00000
I20 I 0.39913 0.93108 0.37243 1.00000
I21 I 0.95475 0.34010 0.14937 1.00000
I22 I 0.04525 0.65990 0.85063 1.00000
I23 I 0.37385 0.29841 0.51569 1.00000
I24 I 0.62615 0.70159 0.48431 1.00000
N1 N 0.05765 0.04674 0.08423 1.00000
N2 N 0.94235 0.95326 0.91577 1.00000
