Basic Information
Formula
TiBeCo2
MP-ID
mp-866152
Elements
3
Sites
4
Density
6.8053
g/cm³
Volume
42.64
ų
Cell a
3.9214
Å
Cell b
3.9214
Å
Cell c
3.9214
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.86 | 3.2018 | 23.2 | (1,0,0) |
| 27.86 | 3.2018 | 11.6 | (0,1,0) |
| 27.86 | 3.2018 | 11.6 | (1,1,1) |
| 32.28 | 2.7729 | 45.8 | (1,1,0) |
| 32.28 | 2.7729 | 22.9 | (0,1,1) |
| 46.31 | 1.9607 | 100.0 | (1,0,-1) |
| 46.31 | 1.9607 | 50.0 | (1,-1,0) |
| 46.31 | 1.9607 | 100.0 | (2,1,1) |
| 46.31 | 1.9607 | 50.0 | (1,2,1) |
| 54.91 | 1.6721 | 1.5 | (1,1,-1) |
| 54.91 | 1.6721 | 3.0 | (1,-1,1) |
| 54.91 | 1.6721 | 6.1 | (2,1,0) |
| 54.91 | 1.6721 | 1.5 | (2,0,1) |
| 54.91 | 1.6721 | 1.5 | (0,2,1) |
| 54.91 | 1.6721 | 1.5 | (2,2,1) |
| 54.91 | 1.6721 | 1.5 | (2,1,2) |
| 54.91 | 1.6721 | 1.5 | (1,2,2) |
| 57.57 | 1.6009 | 4.1 | (0,0,2) |
| 57.57 | 1.6009 | 8.2 | (2,0,0) |
| 57.57 | 1.6009 | 4.1 | (2,2,2) |
| 67.57 | 1.3864 | 14.6 | (2,2,0) |
| 67.57 | 1.3864 | 14.6 | (2,0,2) |
| 67.57 | 1.3864 | 14.6 | (0,2,2) |
| 74.59 | 1.2723 | 1.1 | (1,0,-2) |
Energy Properties
Formation Energy/atom
-0.42201
eV/atom
Energy/atom
-6.89745
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.2893
eV/atom
Volume/atom
10.66
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
191.214
GPa
GVRH
104.999
GPa
Young's Modulus E
266.261
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.821
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.010
Lame λ
121.215
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
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
0.4957
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.884%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1628
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.679
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-866152
Reference Citation
The crystal structure and related material properties of TiBeCo2 were obtained from the Materials Project database (MP-ID: mp-866152, 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_TiBeCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92139473
_cell_length_b 3.92139402
_cell_length_c 3.92139473
_cell_angle_alpha 60.00013863
_cell_angle_beta 60.00013266
_cell_angle_gamma 60.00011453
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBeCo2
_chemical_formula_sum 'Ti1 Be1 Co2'
_cell_volume 42.63908461
_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 0.75000000 0.75000000 1.0
Be Be1 1 0.25000100 0.25000100 0.25000100 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000100 0.00000100 0.00000100 1.0
