Basic Information
Formula
TiMnCo2
MP-ID
mp-865537
Elements
3
Sites
4
Density
7.3146
g/cm³
Volume
50.10
ų
Cell a
4.1378
Å
Cell b
4.1378
Å
Cell c
4.1378
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.55 | 2.9259 | 1.1 | (1,1,0) |
| 30.55 | 2.9259 | 1.1 | (0,1,1) |
| 30.55 | 2.9259 | 1.1 | (1,0,1) |
| 43.75 | 2.0689 | 50.0 | (1,2,1) |
| 43.75 | 2.0689 | 100.0 | (2,1,1) |
| 43.75 | 2.0689 | 100.0 | (1,0,-1) |
| 43.75 | 2.0689 | 50.0 | (1,-1,0) |
| 63.60 | 1.4630 | 14.8 | (2,2,0) |
| 63.60 | 1.4630 | 14.8 | (0,2,2) |
| 63.60 | 1.4630 | 14.8 | (2,0,2) |
| 80.39 | 1.1945 | 7.1 | (3,3,2) |
| 80.39 | 1.1945 | 7.1 | (2,3,3) |
| 80.39 | 1.1945 | 7.1 | (3,2,3) |
| 80.39 | 1.1945 | 7.1 | (1,3,0) |
| 80.39 | 1.1945 | 28.5 | (3,1,0) |
| 80.39 | 1.1945 | 7.1 | (3,0,1) |
| 80.39 | 1.1945 | 7.1 | (1,1,-2) |
| 80.39 | 1.1945 | 14.3 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.28087
eV/atom
Energy/atom
-8.11195
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.9386
eV/atom
Volume/atom
12.52
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.0148
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.100100
μB/ų
Elastic Properties
KVRH
168.613
GPa
GVRH
77.429
GPa
Young's Modulus E
201.451
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.178
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.779
Lame λ
116.994
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.719
Family
Co-based Alloy
Matrix Element
Co · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-865537
Reference Citation
The crystal structure and related material properties of TiMnCo2 were obtained from the Materials Project database (MP-ID: mp-865537, 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_TiMnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13783845
_cell_length_b 4.13783920
_cell_length_c 4.13783845
_cell_angle_alpha 59.99992250
_cell_angle_beta 59.99992866
_cell_angle_gamma 59.99991074
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnCo2
_chemical_formula_sum 'Ti1 Mn1 Co2'
_cell_volume 50.09621249
_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 0.75000000 0.75000100 0.75000000 1.0
Mn Mn1 1 0.25000200 0.25000100 0.25000200 1.0
Co Co2 1 0.99999900 0.00000000 -0.00000000 1.0
Co Co3 1 0.50000000 0.50000100 0.50000000 1.0
