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Ti2MnFe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-861983 · Space group: Fm-3m (#225)

Basic Information

Formula
Ti2MnFe
MP-ID
mp-861983
Elements
3
Sites
4
Density
6.0029
g/cm³
Volume
57.13
ų
Cell a
4.3210
Å
Cell b
4.3233
Å
Cell c
4.3222
Å
α Angle
60.03
°
β Angle
60.02
°
γ Angle
60.02
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
29.21 3.0571 2.5 (0,1,1)
29.21 3.0569 2.5 (1,1,0)
29.22 3.0565 2.5 (1,0,1)
41.77 2.1623 100.0 (0,1,-1)
41.78 2.1619 99.9 (1,-1,0)
41.79 2.1616 99.9 (1,2,1)
41.79 2.1616 99.9 (1,0,-1)
41.80 2.1611 99.8 (1,1,2)
41.81 2.1605 99.7 (2,1,1)
60.58 1.5286 30.0 (0,2,2)
60.58 1.5284 29.9 (2,2,0)
60.59 1.5282 29.9 (2,0,2)
76.27 1.2484 14.2 (1,3,0)
76.27 1.2484 14.2 (1,-2,1)
76.28 1.2483 14.2 (0,3,1)
76.28 1.2482 14.2 (1,1,-2)
76.30 1.2481 14.2 (1,0,3)
76.30 1.2480 14.2 (0,1,3)
76.30 1.2480 14.2 (2,-1,-1)
76.32 1.2477 14.2 (3,1,0)
76.32 1.2477 14.2 (2,3,3)
76.32 1.2477 14.2 (3,0,1)
76.33 1.2476 14.2 (3,3,2)
76.34 1.2474 14.2 (3,2,3)
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Energy Properties

Formation Energy/atom
-0.33845
eV/atom
Energy/atom
-8.69420
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.9279
eV/atom
Volume/atom
14.28
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
2.1694
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.037980
μB/ų

Elastic Properties

KVRH
184.197
GPa
GVRH
76.543
GPa
Young's Modulus E
201.691
GPa
Poisson Ratio ν
0.318
Pugh Ratio K/G
2.406
Vickers Hardness Est.
6.055
GPa
Ductility
Brittle
Anisotropy
0.793
Lame λ
133.168
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.2468
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.500%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1242
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.679
Family
Ti-based Alloy
Matrix Element
Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7930
Homogeneous Poisson ν
0.3180
Debye Temperature
490.4
K
Sound Velocity
3,997.5
m/s
Homogeneity
0.3180

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-861983
Reference Citation

The crystal structure and related material properties of Ti2MnFe were obtained from the Materials Project database (MP-ID: mp-861983, 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_Ti2MnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32103924
_cell_length_b   4.32326706
_cell_length_c   4.32218711
_cell_angle_alpha   60.02803175
_cell_angle_beta   60.02475801
_cell_angle_gamma   60.02422821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnFe
_chemical_formula_sum   'Ti2 Mn1 Fe1'
_cell_volume   57.12701226
_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
  Ti  Ti0  1  0.00003239  -0.00000534  0.00001904  1.0
  Ti  Ti1  1  0.49996043  0.50001322  0.49998706  1.0
  Mn  Mn2  1  0.74999465  0.75000473  0.75000191  1.0
  Fe  Fe3  1  0.25001253  0.24998739  0.24999000  1.0
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