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
cF
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 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) |
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
1.0003
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
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
3D Crystal Structure Rendering
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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
