Basic Information
Formula
Ti2Co12P7
MP-ID
mp-867373
Elements
3
Sites
21
Density
7.2916
g/cm³
Volume
232.23
ų
Cell a
8.7843
Å
Cell b
8.7841
Å
Cell c
3.4753
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 11.63 | 7.6074 | 4.2 | (1,-1,0,0) |
| 11.63 | 7.6073 | 4.2 | (1,0,-1,0) |
| 11.63 | 7.6071 | 4.2 | (0,1,-1,0) |
| 20.22 | 4.3921 | 9.8 | (2,-1,-1,0) |
| 20.22 | 4.3921 | 9.8 | (1,-2,1,0) |
| 20.22 | 4.3920 | 9.8 | (1,1,-2,0) |
| 31.10 | 2.8753 | 5.0 | (3,-1,-2,0) |
| 31.10 | 2.8753 | 5.0 | (2,-3,1,0) |
| 31.11 | 2.8752 | 5.0 | (1,2,-3,0) |
| 32.86 | 2.7254 | 3.3 | (2,-1,-1,1) |
| 32.86 | 2.7253 | 3.3 | (1,-2,1,1) |
| 32.86 | 2.7253 | 3.3 | (1,1,-2,1) |
| 35.40 | 2.5358 | 1.1 | (3,-3,0,0) |
| 35.40 | 2.5358 | 1.1 | (3,0,-3,0) |
| 35.40 | 2.5357 | 1.1 | (0,3,-3,0) |
| 40.73 | 2.2154 | 15.5 | (3,-2,-1,1) |
| 40.73 | 2.2154 | 100.0 | (3,-1,-2,1) |
| 40.73 | 2.2154 | 100.0 | (2,-3,1,1) |
| 40.73 | 2.2154 | 15.6 | (1,-3,2,1) |
| 40.73 | 2.2154 | 15.5 | (2,1,-3,1) |
| 40.73 | 2.2153 | 100.0 | (1,2,-3,1) |
| 41.10 | 2.1961 | 5.0 | (4,-2,-2,0) |
| 41.10 | 2.1960 | 5.0 | (2,-4,2,0) |
| 41.10 | 2.1960 | 5.0 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.65771
eV/atom
Energy/atom
-12.45299
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.4530
eV/atom
Volume/atom
11.06
ų
c/a Ratio
0.3956
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.3390
μB
Mag. Ordering
FM
Mag. Sites
13
Magnetization/Volume
0.031600
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9099
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5651
J/mol·K
Ω Parameter
2.8208
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.693%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1950
smaller = more stable mixing
VEC
7.190
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.489
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8282
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867373
Reference Citation
The crystal structure and related material properties of Ti2Co12P7 were obtained from the Materials Project database (MP-ID: mp-867373, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Ti2Co12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78426108
_cell_length_b 8.78410625
_cell_length_c 3.47532507
_cell_angle_alpha 89.99999945
_cell_angle_beta 90.00000042
_cell_angle_gamma 120.00178932
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Co12P7
_chemical_formula_sum 'Ti2 Co12 P7'
_cell_volume 232.23145834
_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 0.00003089 0.00002374 -0.00000001 1.0
Ti Ti1 1 0.33330323 0.66665448 0.50000002 1.0
Co Co2 1 0.10417782 0.39778448 -0.00000001 1.0
Co Co3 1 0.60221684 0.70642698 0.00000001 1.0
Co Co4 1 0.29357062 0.89576937 0.00000000 1.0
Co Co5 1 0.05233808 0.77193937 0.49999999 1.0
Co Co6 1 0.22805904 0.28039800 0.50000000 1.0
Co Co7 1 0.71960621 0.94771646 0.50000001 1.0
Co Co8 1 0.82405351 0.60990300 -0.00000001 1.0
Co Co9 1 0.39011028 0.21411284 0.00000002 1.0
Co Co10 1 0.78585285 0.17596557 -0.00000001 1.0
Co Co11 1 0.89932816 0.43268283 0.49999997 1.0
Co Co12 1 0.56731743 0.46661899 0.50000001 1.0
Co Co13 1 0.53339307 0.10069370 0.50000001 1.0
P P14 1 0.78886351 0.74636446 0.50000000 1.0
P P15 1 0.25364181 0.04244254 0.50000001 1.0
P P16 1 0.95747300 0.21115085 0.49999999 1.0
P P17 1 0.66666009 0.33331255 -0.00000001 1.0
P P18 1 0.08215969 0.62836162 0.00000000 1.0
P P19 1 0.37165197 0.45380416 0.00000000 1.0
P P20 1 0.54619188 0.91787102 0.00000001 1.0
