Mn4Al27Cr2
Alexandria ALEXAlex-ID: agm007904670 · Space group: P1 (#1)
Basic Information
Formula
Mn4Al27Cr2
Alex-ID
agm007904670
Elements
3
Sites
66
Space group
P1 (#1)
Crystal system
triclinic
Volume
984.56
ų
Cell a
5.0856
Å
Cell b
7.2915
Å
Cell c
26.5803
Å
α angle
90.05
°
β angle
87.33
°
γ angle
89.91
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn4Al27Cr2
Mn
8.00 · 12.1%
Al
54.00 · 81.8%
Cr
4.00 · 6.1%
Energy & Stability
Energy above hull
0.0539
eV/atom
Formation energy
-0.1301
eV/atom
Corrected total energy
-322.6943
eV
Raw total energy
-322.6943
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0449
eV
DOS at Fermi level
14.4215
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C27_0_spg1
Decomposition
MnAl6 Al45Cr7 Mn4Al11
Computed at
2024-06-24 11:54:22.512419
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: agm007904670).
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 agm007904670
data_agm007904670
_cell_length_a 5.08557
_cell_length_b 7.29146
_cell_length_c 26.58030
_cell_angle_alpha 90.04837
_cell_angle_beta 87.32999
_cell_angle_gamma 89.90554
_cell_volume 984.55822
_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 0.29721 0.65964 0.43832 1.00000
Mn2 Mn 0.29689 0.66101 0.10581 1.00000
Mn3 Mn 0.28690 0.85048 0.94064 1.00000
Mn4 Mn 0.28791 0.85022 0.60583 1.00000
Mn5 Mn 0.28858 0.84868 0.27317 1.00000
Mn6 Mn 0.71412 0.35251 0.89421 1.00000
Mn7 Mn 0.71572 0.35061 0.55922 1.00000
Mn8 Mn 0.71578 0.35114 0.22682 1.00000
Al1 Al 0.83580 0.81206 0.76506 1.00000
Al2 Al 0.84526 0.81453 0.43068 1.00000
Al3 Al 0.84503 0.81530 0.09759 1.00000
Al4 Al 0.16475 0.31220 0.73500 1.00000
Al5 Al 0.16840 0.30657 0.40110 1.00000
Al6 Al 0.16799 0.30709 0.06818 1.00000
Al7 Al 0.22825 0.16477 0.88910 1.00000
Al8 Al 0.24228 0.15942 0.55407 1.00000
Al9 Al 0.22885 0.16332 0.22235 1.00000
Al10 Al 0.76328 0.66543 0.94557 1.00000
Al11 Al 0.75805 0.65965 0.61223 1.00000
Al12 Al 0.76516 0.66410 0.27856 1.00000
Al13 Al 0.65472 0.50245 0.71928 1.00000
Al14 Al 0.64531 0.50308 0.38622 1.00000
Al15 Al 0.64374 0.50391 0.05359 1.00000
Al16 Al 0.34793 0.00235 0.78096 1.00000
Al17 Al 0.35413 0.99783 0.44787 1.00000
Al18 Al 0.35532 0.99849 0.11529 1.00000
Al19 Al 0.27382 0.50975 0.92248 1.00000
Al20 Al 0.26932 0.50668 0.58694 1.00000
Al21 Al 0.27586 0.50812 0.25536 1.00000
Al22 Al 0.71865 0.00924 0.91074 1.00000
Al23 Al 0.73141 0.00781 0.57908 1.00000
Al24 Al 0.71867 0.00872 0.24388 1.00000
Al25 Al 0.49287 0.36666 0.80971 1.00000
Al26 Al 0.49312 0.36615 0.47560 1.00000
Al27 Al 0.49096 0.36529 0.14305 1.00000
Al28 Al 0.50714 0.86727 0.69051 1.00000
Al29 Al 0.50489 0.86816 0.35759 1.00000
Al30 Al 0.50221 0.86974 0.02483 1.00000
Al31 Al 0.56097 0.69922 0.85405 1.00000
Al32 Al 0.56375 0.70019 0.52016 1.00000
Al33 Al 0.56249 0.69856 0.18696 1.00000
Al34 Al 0.43944 0.20097 0.97947 1.00000
Al35 Al 0.43767 0.20154 0.64589 1.00000
Al36 Al 0.44033 0.20041 0.31259 1.00000
Al37 Al 0.85954 0.13247 0.81812 1.00000
Al38 Al 0.86166 0.13108 0.48490 1.00000
Al39 Al 0.86435 0.13327 0.15125 1.00000
Al40 Al 0.14463 0.63023 0.68092 1.00000
Al41 Al 0.13929 0.63243 0.34932 1.00000
Al42 Al 0.13783 0.63357 0.01658 1.00000
Al43 Al 0.09017 0.82187 0.85629 1.00000
Al44 Al 0.08992 0.81862 0.52226 1.00000
Al45 Al 0.08927 0.82043 0.18949 1.00000
Al46 Al 0.90873 0.32520 0.97842 1.00000
Al47 Al 0.91026 0.31935 0.64380 1.00000
Al48 Al 0.91067 0.32361 0.31119 1.00000
Al49 Al 0.99346 0.48444 0.82680 1.00000
Al50 Al 0.99316 0.48281 0.49132 1.00000
Al51 Al 0.99332 0.48427 0.15883 1.00000
Al52 Al 0.99938 0.98616 0.00518 1.00000
Al53 Al 0.00900 0.98245 0.67382 1.00000
Al54 Al 0.00222 0.98485 0.33833 1.00000
Cr1 Cr 0.70186 0.15952 0.72842 1.00000
Cr2 Cr 0.70194 0.16070 0.39521 1.00000
Cr3 Cr 0.70054 0.16168 0.06246 1.00000
Cr4 Cr 0.29788 0.65967 0.77148 1.00000
