Basic Information
Formula
Mn5Cr3O16
MP-ID
mp-877768
Elements
3
Sites
48
Density
4.0500
g/cm³
Volume
563.08
ų
Cell a
5.8342
Å
Cell b
5.8406
Å
Cell c
19.3583
Å
α Angle
98.60
°
β Angle
90.08
°
γ Angle
119.92
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.79 | 4.9857 | 96.5 | (0,1,0) |
| 18.61 | 4.7668 | 81.5 | (1,-1,-1) |
| 18.62 | 4.7663 | 81.5 | (0,0,4) |
| 23.49 | 3.7875 | 44.9 | (1,0,3) |
| 28.07 | 3.1787 | 17.8 | (1,0,-5) |
| 30.59 | 2.9223 | 14.2 | (1,1,-1) |
| 32.07 | 2.7910 | 12.3 | (1,-2,3) |
| 32.08 | 2.7904 | 13.2 | (2,-1,-2) |
| 36.03 | 2.4928 | 7.8 | (0,2,0) |
| 36.07 | 2.4900 | 100.0 | (2,0,-2) |
| 36.11 | 2.4874 | 9.1 | (2,-2,2) |
| 36.11 | 2.4872 | 9.1 | (1,-1,7) |
| 37.71 | 2.3852 | 5.0 | (0,2,-4) |
| 37.74 | 2.3834 | 7.0 | (2,-2,-2) |
| 37.75 | 2.3833 | 8.0 | (2,0,2) |
| 37.75 | 2.3832 | 7.0 | (0,0,8) |
| 38.96 | 2.3117 | 4.7 | (0,1,-8) |
| 41.99 | 2.1518 | 5.6 | (1,-2,-5) |
| 42.07 | 2.1476 | 6.1 | (2,-1,6) |
| 43.80 | 2.0668 | 5.0 | (0,2,4) |
| 43.85 | 2.0647 | 10.4 | (2,0,-6) |
| 43.91 | 2.0618 | 53.2 | (2,-2,6) |
| 44.91 | 2.0183 | 5.0 | (0,1,8) |
| 47.66 | 1.9083 | 8.6 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-0.42291
eV/atom
Energy/atom
-6.83694
eV/atom
Energy above Hull
1.4841
eV/atom
Uncorrected Energy
-5.7816
eV/atom
Volume/atom
11.73
ų
c/a Ratio
3.3181
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
42.0018
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.074590
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8570
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1254
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.519%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8721
smaller = more stable mixing
VEC
4.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7801
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-877768
Reference Citation
The crystal structure and related material properties of Mn5Cr3O16 were obtained from the Materials Project database (MP-ID: mp-877768, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mn5Cr3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83421900
_cell_length_b 5.84056322
_cell_length_c 19.35827538
_cell_angle_alpha 98.60148437
_cell_angle_beta 90.07533470
_cell_angle_gamma 119.91765303
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5Cr3O16
_chemical_formula_sum 'Mn10 Cr6 O32'
_cell_volume 563.08211319
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.12504100 0.00007400 0.62498900 1.0
Mn Mn1 1 0.37490300 0.99999600 0.87504800 1.0
Mn Mn2 1 0.49991900 0.99983400 0.99998700 1.0
Mn Mn3 1 0.24925600 0.99932200 0.75025200 1.0
Mn Mn4 1 0.87498500 0.99992000 0.87502700 1.0
Mn Mn5 1 0.00085900 0.00091600 0.49974400 1.0
Mn Mn6 1 0.37508900 0.00088300 0.37508200 1.0
Mn Mn7 1 0.12483300 0.99903000 0.12491900 1.0
Mn Mn8 1 0.87565700 0.00084000 0.37505700 1.0
Mn Mn9 1 0.62430200 0.99904800 0.12491900 1.0
Cr Cr10 1 0.87461300 0.49968600 0.87506900 1.0
Cr Cr11 1 0.62513100 0.00012800 0.62498700 1.0
Cr Cr12 1 0.62510000 0.50008800 0.62494600 1.0
Cr Cr13 1 0.37499300 0.50003400 0.37518200 1.0
Cr Cr14 1 0.75003500 0.00008800 0.24999300 1.0
Cr Cr15 1 0.12539600 0.50019400 0.12475700 1.0
O O16 1 0.46275700 0.23325000 0.93381400 1.0
O O17 1 0.90238400 0.23288100 0.93392000 1.0
O O18 1 0.95715200 0.76601300 0.92609100 1.0
O O19 1 0.84672300 0.76665400 0.81633100 1.0
O O20 1 0.28681600 0.76643000 0.81632800 1.0
O O21 1 0.28553600 0.20468300 0.81638000 1.0
O O22 1 0.46408100 0.79540200 0.93379800 1.0
O O23 1 0.21220500 0.79593500 0.68429300 1.0
O O24 1 0.40334600 0.23412700 0.43370200 1.0
O O25 1 0.65078800 0.23362000 0.68414400 1.0
O O26 1 0.79274500 0.23385100 0.82395900 1.0
O O27 1 0.54171300 0.23323500 0.57416400 1.0
O O28 1 0.70840800 0.76690700 0.67576800 1.0
O O29 1 0.03792000 0.20425500 0.56571600 1.0
O O30 1 0.78710900 0.76765800 0.31656100 1.0
O O31 1 0.03755200 0.76720900 0.56620800 1.0
O O32 1 0.21273300 0.23308900 0.68372500 1.0
O O33 1 0.96370900 0.23421800 0.43371700 1.0
O O34 1 0.96423800 0.79527900 0.43383400 1.0
O O35 1 0.29287500 0.23387200 0.32379800 1.0
O O36 1 0.34779100 0.76784700 0.31647300 1.0
O O37 1 0.45763600 0.76665000 0.42593300 1.0
O O38 1 0.20699100 0.76583000 0.17616700 1.0
O O39 1 0.59939300 0.76667900 0.56579100 1.0
O O40 1 0.53594500 0.20451500 0.06605100 1.0
O O41 1 0.78499200 0.20472100 0.31716800 1.0
O O42 1 0.71284600 0.23230100 0.18345100 1.0
O O43 1 0.71502500 0.79519000 0.18279000 1.0
O O44 1 0.04239000 0.23351900 0.07413200 1.0
O O45 1 0.15223700 0.23192800 0.18354400 1.0
O O46 1 0.09748600 0.76628000 0.06610000 1.0
O O47 1 0.53636300 0.76588800 0.06619600 1.0
