MnCu3(ClF3)2
Alexandria ALEXAlex-ID: agm071541111 · Space group: P4_332 (#212)
Basic Information
Formula
MnCu3(ClF3)2
Alex-ID
agm071541111
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
781.33
ų
Cell a
9.2104
Å
Cell b
9.2104
Å
Cell c
9.2104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnCu3(ClF3)2
Mn
4.00 · 8.3%
Cu
12.00 · 25.0%
Cl
8.00 · 16.7%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0489
eV/atom
Formation energy
-1.8141
eV/atom
Corrected total energy
-217.7971
eV
Raw total energy
-211.0737
eV
Electronic Structure
Indirect band gap
0.4131
eV
Direct band gap
0.4186
eV
DOS at Fermi level
0.9139
Total magnetisation
32.0984
μB
Additional Information
Prototype ID
AB2C3D6_643_spg212
Decomposition
CuCl2 CuF2 MnF2
Computed at
2024-09-10 00:58:10.918039
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: agm071541111).
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 agm071541111
data_agm071541111
_cell_length_a 9.21040
_cell_length_b 9.21040
_cell_length_c 9.21040
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 781.33286
_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
Mn1 Mn 0.62500 0.62500 0.62500 1.00000
Mn2 Mn 0.87500 0.37500 0.12500 1.00000
Mn3 Mn 0.37500 0.12500 0.87500 1.00000
Mn4 Mn 0.12500 0.87500 0.37500 1.00000
Cu1 Cu 0.12500 0.63593 0.61407 1.00000
Cu2 Cu 0.37500 0.36407 0.11407 1.00000
Cu3 Cu 0.87500 0.13593 0.88593 1.00000
Cu4 Cu 0.62500 0.86407 0.38593 1.00000
Cu5 Cu 0.61407 0.12500 0.63593 1.00000
Cu6 Cu 0.11407 0.37500 0.36407 1.00000
Cu7 Cu 0.88593 0.87500 0.13593 1.00000
Cu8 Cu 0.38593 0.62500 0.86407 1.00000
Cu9 Cu 0.63593 0.61407 0.12500 1.00000
Cu10 Cu 0.36407 0.11407 0.37500 1.00000
Cu11 Cu 0.13593 0.88593 0.87500 1.00000
Cu12 Cu 0.86407 0.38593 0.62500 1.00000
Cl1 Cl 0.36322 0.36322 0.36322 1.00000
Cl2 Cl 0.13678 0.63678 0.86322 1.00000
Cl3 Cl 0.63678 0.86322 0.13678 1.00000
Cl4 Cl 0.86322 0.13678 0.63678 1.00000
Cl5 Cl 0.61322 0.11322 0.38678 1.00000
Cl6 Cl 0.88678 0.88678 0.88678 1.00000
Cl7 Cl 0.11322 0.38678 0.61322 1.00000
Cl8 Cl 0.38678 0.61322 0.11322 1.00000
F1 F 0.89165 0.88307 0.34352 1.00000
F2 F 0.60835 0.11693 0.84352 1.00000
F3 F 0.10835 0.38307 0.15648 1.00000
F4 F 0.39165 0.61693 0.65648 1.00000
F5 F 0.34352 0.89165 0.88307 1.00000
F6 F 0.84352 0.60835 0.11693 1.00000
F7 F 0.15648 0.10835 0.38307 1.00000
F8 F 0.65648 0.39165 0.61693 1.00000
F9 F 0.88307 0.34352 0.89165 1.00000
F10 F 0.11693 0.84352 0.60835 1.00000
F11 F 0.38307 0.15648 0.10835 1.00000
F12 F 0.61693 0.65648 0.39165 1.00000
F13 F 0.13307 0.64165 0.40648 1.00000
F14 F 0.36693 0.35835 0.90648 1.00000
F15 F 0.63307 0.85835 0.59352 1.00000
F16 F 0.86693 0.14165 0.09352 1.00000
F17 F 0.14165 0.09352 0.86693 1.00000
F18 F 0.85835 0.59352 0.63307 1.00000
F19 F 0.35835 0.90648 0.36693 1.00000
F20 F 0.64165 0.40648 0.13307 1.00000
F21 F 0.59352 0.63307 0.85835 1.00000
F22 F 0.09352 0.86693 0.14165 1.00000
F23 F 0.40648 0.13307 0.64165 1.00000
F24 F 0.90648 0.36693 0.35835 1.00000
