CaHo2HfAl4O12
Alexandria ALEXAlex-ID: agm011339628 · Space group: P-1 (#2)
Basic Information
Formula
CaHo2HfAl4O12
Alex-ID
agm011339628
Elements
5
Sites
80
Space group
P-1 (#2)
Crystal system
triclinic
Volume
932.11
ų
Cell a
10.6027
Å
Cell b
10.6598
Å
Cell c
10.6805
Å
α angle
109.58
°
β angle
109.38
°
γ angle
109.21
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaHo2HfAl4O12
Ca
4.00 · 5.0%
Ho
8.00 · 10.0%
Hf
4.00 · 5.0%
Al
16.00 · 20.0%
O
48.00 · 60.0%
Energy & Stability
Energy above hull
0.0020
eV/atom
Formation energy
-3.7147
eV/atom
Corrected total energy
-679.5450
eV
Raw total energy
-645.8351
eV
Electronic Structure
Indirect band gap
4.6925
eV
Direct band gap
4.6938
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E12_61_spg2
Decomposition
CaHfO3 CaAl4O7 Ho3Al5O12 HfO2
Computed at
2024-12-19 13:18:28
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: agm011339628).
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 agm011339628
data_agm011339628
_cell_length_a 10.60267
_cell_length_b 10.65982
_cell_length_c 10.68048
_cell_angle_alpha 109.57618
_cell_angle_beta 109.37542
_cell_angle_gamma 109.21159
_cell_volume 932.10669
_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
Ca1 Ca 0.62169 0.23754 0.37255 1.00000
Ca2 Ca 0.87372 0.11941 0.24249 1.00000
Ca3 Ca 0.12628 0.88059 0.75751 1.00000
Ca4 Ca 0.37831 0.76246 0.62745 1.00000
Ho1 Ho 0.25009 0.62241 0.87859 1.00000
Ho2 Ho 0.63020 0.36958 0.75031 1.00000
Ho3 Ho 0.12666 0.25393 0.88372 1.00000
Ho4 Ho 0.24933 0.12167 0.36783 1.00000
Ho5 Ho 0.87334 0.74607 0.11628 1.00000
Ho6 Ho 0.75067 0.87833 0.63217 1.00000
Ho7 Ho 0.36980 0.63042 0.24969 1.00000
Ho8 Ho 0.74991 0.37759 0.12141 1.00000
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
Hf2 Hf 0.50000 0.00000 0.00000 1.00000
Hf3 Hf 0.00000 0.50000 0.50000 1.00000
Hf4 Hf 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.88360 0.63555 0.76391 1.00000
Al2 Al 0.62659 0.74882 0.87544 1.00000
Al3 Al 0.86940 0.25276 0.63158 1.00000
Al4 Al 0.24520 0.86905 0.12898 1.00000
Al5 Al 0.25654 0.37508 0.63470 1.00000
Al6 Al 0.50000 0.50000 0.00000 1.00000
Al7 Al 0.00000 0.00000 0.00000 1.00000
Al8 Al 0.62238 0.87089 0.24888 1.00000
Al9 Al 0.37762 0.12911 0.75112 1.00000
Al10 Al 0.50000 0.00000 0.50000 1.00000
Al11 Al 0.75480 0.13095 0.87102 1.00000
Al12 Al 0.74346 0.62492 0.36530 1.00000
Al13 Al 0.13060 0.74724 0.36842 1.00000
Al14 Al 0.00000 0.50000 0.00000 1.00000
Al15 Al 0.37341 0.25118 0.12456 1.00000
Al16 Al 0.11640 0.36445 0.23609 1.00000
O1 O 0.29454 0.87393 0.98610 1.00000
O2 O 0.41191 0.28789 0.31397 1.00000
O3 O 0.69273 0.48788 0.61292 1.00000
O4 O 0.02621 0.62384 0.71456 1.00000
O5 O 0.47710 0.78790 0.88064 1.00000
O6 O 0.20830 0.51771 0.62789 1.00000
O7 O 0.88054 0.29492 0.48733 1.00000
O8 O 0.01958 0.40163 0.82255 1.00000
O9 O 0.67633 0.20109 0.58741 1.00000
O10 O 0.39238 0.01169 0.32102 1.00000
O11 O 0.62115 0.01723 0.20606 1.00000
O12 O 0.61905 0.59870 0.91866 1.00000
O13 O 0.08353 0.17684 0.19641 1.00000
O14 O 0.40389 0.37534 0.58900 1.00000
O15 O 0.30157 0.42004 0.82590 1.00000
O16 O 0.10928 0.18732 0.48170 1.00000
O17 O 0.88298 0.58299 0.90640 1.00000
O18 O 0.82055 0.89442 0.01422 1.00000
O19 O 0.91458 0.10304 0.62820 1.00000
O20 O 0.19764 0.67520 0.08051 1.00000
O21 O 0.58193 0.88113 0.40060 1.00000
O22 O 0.81188 0.90572 0.28772 1.00000
O23 O 0.52368 0.32255 0.89973 1.00000
O24 O 0.09721 0.91725 0.11900 1.00000
O25 O 0.90279 0.08275 0.88100 1.00000
O26 O 0.47632 0.67745 0.10027 1.00000
O27 O 0.18812 0.09428 0.71228 1.00000
O28 O 0.41807 0.11887 0.59940 1.00000
O29 O 0.80236 0.32480 0.91949 1.00000
O30 O 0.08542 0.89696 0.37180 1.00000
O31 O 0.17945 0.10558 0.98578 1.00000
O32 O 0.11702 0.41701 0.09360 1.00000
O33 O 0.89072 0.81268 0.51830 1.00000
O34 O 0.69843 0.57996 0.17410 1.00000
O35 O 0.59611 0.62466 0.41100 1.00000
O36 O 0.91647 0.82316 0.80359 1.00000
O37 O 0.38095 0.40130 0.08134 1.00000
O38 O 0.37885 0.98277 0.79394 1.00000
O39 O 0.60762 0.98831 0.67898 1.00000
O40 O 0.32367 0.79891 0.41259 1.00000
O41 O 0.98042 0.59837 0.17745 1.00000
O42 O 0.11946 0.70508 0.51267 1.00000
O43 O 0.79170 0.48229 0.37211 1.00000
O44 O 0.52290 0.21210 0.11936 1.00000
O45 O 0.97379 0.37616 0.28544 1.00000
O46 O 0.30727 0.51212 0.38708 1.00000
O47 O 0.58809 0.71211 0.68603 1.00000
O48 O 0.70546 0.12607 0.01390 1.00000
