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Mn2AlB2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7892 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2AlB2
MP-ID
mp-7892
Elements
3
Sites
5
Density
5.9095
g/cm³
Volume
44.53
ų
Cell a
2.8130
Å
Cell b
2.8713
Å
Cell c
5.6974
Å
α Angle
104.59
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.08 5.5136 17.3 (0,0,1)
31.81 2.8130 41.4 (1,0,0)
32.22 2.7786 11.4 (0,1,-1)
32.22 2.7786 11.4 (0,1,0)
32.48 2.7568 32.7 (0,0,2)
35.84 2.5057 23.2 (1,0,1)
39.84 2.2628 65.9 (0,1,-2)
39.84 2.2628 65.9 (0,1,1)
45.91 1.9768 59.0 (1,1,-1)
45.91 1.9768 59.0 (1,1,0)
46.10 1.9689 100.0 (1,0,2)
49.60 1.8379 27.7 (0,0,3)
51.86 1.7631 30.2 (1,1,-2)
51.86 1.7631 30.2 (1,1,1)
52.31 1.7490 6.0 (0,1,-3)
52.31 1.7490 6.0 (0,1,2)
60.14 1.5386 6.2 (1,0,3)
62.53 1.4853 1.7 (1,1,-3)
62.53 1.4853 1.7 (1,1,2)
64.96 1.4357 22.8 (0,2,-1)
66.48 1.4065 21.2 (2,0,0)
67.86 1.3811 7.5 (0,1,-4)
67.86 1.3811 7.5 (0,1,3)
68.01 1.3784 4.6 (0,0,4)
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Energy Properties

Formation Energy/atom
-0.47042
eV/atom
Energy/atom
-7.55610
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.5595
eV/atom
Volume/atom
8.91
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.9450
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.021220
μB/ų

Elastic Properties

KVRH
199.942
GPa
GVRH
155.272
GPa
Young's Modulus E
370.030
GPa
Poisson Ratio ν
0.192
Pugh Ratio K/G
1.288
Vickers Hardness Est.
25.467
GPa
Ductility
Ductile
Anisotropy
0.316
Lame λ
96.427
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.4360
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.671%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2313
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.880
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.633
Family
Mn-rich Multi-Component
Matrix Element
Mn · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3160
Homogeneous Poisson ν
0.1920
Debye Temperature
811.8
K
Sound Velocity
5,653.8
m/s
Homogeneity
0.1920

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7892
Reference Citation

The crystal structure and related material properties of Mn2AlB2 were obtained from the Materials Project database (MP-ID: mp-7892, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Mn2AlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81296046
_cell_length_b   2.87129265
_cell_length_c   5.69742411
_cell_angle_alpha   104.59483050
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AlB2
_chemical_formula_sum   'Mn2 Al1 B2'
_cell_volume   44.53225601
_cell_formula_units_Z   1
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  0.50000000  0.35392333  0.70784665  1.0
  Mn  Mn1  1  0.50000000  0.64607667  0.29215335  1.0
  Al  Al2  1  0.00000000  -0.00000000  -0.00000000  1.0
  B  B3  1  0.00000000  0.79473498  0.58947096  1.0
  B  B4  1  0.00000000  0.20526502  0.41052904  1.0
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