Ca2CrCO3F5
Alexandria ALEXAlex-ID: agm011194091 · Space group: P2_1/c (#14)
Basic Information
Formula
Ca2CrCO3F5
Alex-ID
agm011194091
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
602.82
ų
Cell a
5.4008
Å
Cell b
8.6370
Å
Cell c
13.4057
Å
α angle
90.00
°
β angle
105.42
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2CrCO3F5
Ca
8.00 · 16.7%
Cr
4.00 · 8.3%
C
4.00 · 8.3%
O
12.00 · 25.0%
F
20.00 · 41.7%
Energy & Stability
Energy above hull
0.0270
eV/atom
Formation energy
-3.2035
eV/atom
Corrected total energy
-333.0808
eV
Raw total energy
-316.6013
eV
Electronic Structure
Indirect band gap
3.5655
eV
Direct band gap
3.5888
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0248
μB
Additional Information
Prototype ID
ABC2D3E5_3_spg14
Decomposition
CaCrF5 Cr2O3 CaF2 CO2
Computed at
2025-03-18 11:53:28
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: agm011194091).
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 agm011194091
data_agm011194091
_cell_length_a 5.40084
_cell_length_b 8.63699
_cell_length_c 13.40567
_cell_angle_alpha 90.00000
_cell_angle_beta 105.42149
_cell_angle_gamma 90.00000
_cell_volume 602.81886
_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 0.69693 0.61466 0.40694 1.00000
Ca2 Ca 0.68437 0.15174 0.40281 1.00000
Ca3 Ca 0.31563 0.65174 0.09719 1.00000
Ca4 Ca 0.30307 0.11466 0.09306 1.00000
Ca5 Ca 0.69693 0.88534 0.90694 1.00000
Ca6 Ca 0.68437 0.34826 0.90281 1.00000
Ca7 Ca 0.31563 0.84826 0.59719 1.00000
Ca8 Ca 0.30307 0.38534 0.59306 1.00000
Cr1 Cr 0.18566 0.61272 0.83158 1.00000
Cr2 Cr 0.81434 0.11272 0.66842 1.00000
Cr3 Cr 0.18566 0.88728 0.33158 1.00000
Cr4 Cr 0.81434 0.38728 0.16842 1.00000
C1 C 0.19739 0.11382 0.86541 1.00000
C2 C 0.80261 0.61382 0.63459 1.00000
C3 C 0.19739 0.38618 0.36541 1.00000
C4 C 0.80261 0.88618 0.13459 1.00000
O1 O 0.43702 0.11950 0.92150 1.00000
O2 O 0.15573 0.12081 0.76617 1.00000
O3 O 0.98295 0.60178 0.58833 1.00000
O4 O 0.43702 0.38050 0.42150 1.00000
O5 O 0.01705 0.10178 0.91167 1.00000
O6 O 0.84427 0.62081 0.73383 1.00000
O7 O 0.15573 0.37919 0.26617 1.00000
O8 O 0.98295 0.89822 0.08833 1.00000
O9 O 0.56298 0.61950 0.57850 1.00000
O10 O 0.01705 0.39822 0.41167 1.00000
O11 O 0.84427 0.87919 0.23383 1.00000
O12 O 0.56298 0.88050 0.07850 1.00000
F1 F 0.66850 0.54735 0.23588 1.00000
F2 F 0.67850 0.21688 0.23147 1.00000
F3 F 0.47450 0.38295 0.06626 1.00000
F4 F 0.52550 0.88295 0.43374 1.00000
F5 F 0.93424 0.95082 0.59317 1.00000
F6 F 0.07962 0.75595 0.92506 1.00000
F7 F 0.32150 0.71688 0.26853 1.00000
F8 F 0.33150 0.04735 0.26412 1.00000
F9 F 0.92038 0.25595 0.57494 1.00000
F10 F 0.06576 0.45082 0.90683 1.00000
F11 F 0.93424 0.54918 0.09317 1.00000
F12 F 0.07962 0.74405 0.42506 1.00000
F13 F 0.66850 0.95265 0.73588 1.00000
F14 F 0.67850 0.28312 0.73147 1.00000
F15 F 0.92038 0.24405 0.07494 1.00000
F16 F 0.06576 0.04918 0.40683 1.00000
F17 F 0.47450 0.11705 0.56626 1.00000
F18 F 0.52550 0.61705 0.93374 1.00000
F19 F 0.32150 0.78312 0.76853 1.00000
F20 F 0.33150 0.45265 0.76412 1.00000
