TiH2N2OF4
High-Entropy Materials HEAMP-ID: mp-1049346 · Space group: P2_1/m (#11)
Basic Information
Formula
TiH2N2OF4
MP-ID
mp-1049346
Elements
5
Sites
40
Density
1.8979
g/cm³
Volume
594.58
ų
Cell a
6.2302
Å
Cell b
8.1999
Å
Cell c
11.7896
Å
α Angle
89.99
°
β Angle
80.82
°
γ Angle
89.99
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 13.21 | 6.7035 | 1.8 | (0,1,1) |
| 13.21 | 6.7030 | 1.8 | (0,1,-1) |
| 15.18 | 5.8361 | 88.8 | (1,0,1) |
| 15.23 | 5.8193 | 100.0 | (0,0,2) |
| 17.35 | 5.1113 | 44.3 | (1,0,-1) |
| 20.47 | 4.3379 | 1.7 | (1,1,-1) |
| 20.48 | 4.3373 | 1.7 | (1,-1,-1) |
| 21.68 | 4.1000 | 22.1 | (0,2,0) |
| 25.11 | 3.5466 | 21.0 | (1,0,3) |
| 26.57 | 3.3552 | 16.9 | (1,2,1) |
| 26.57 | 3.3545 | 16.9 | (1,-2,1) |
| 26.59 | 3.3518 | 9.9 | (0,2,2) |
| 26.60 | 3.3515 | 9.9 | (0,2,-2) |
| 27.89 | 3.1984 | 18.9 | (1,2,-1) |
| 27.90 | 3.1980 | 18.9 | (1,-2,-1) |
| 28.82 | 3.0978 | 2.3 | (2,0,1) |
| 30.73 | 2.9096 | 1.1 | (0,0,4) |
| 31.25 | 2.8625 | 2.3 | (2,0,-1) |
| 31.86 | 2.8092 | 4.1 | (1,0,4) |
| 32.57 | 2.7494 | 3.6 | (2,1,2) |
| 32.57 | 2.7490 | 3.6 | (2,-1,2) |
| 32.66 | 2.7422 | 3.5 | (0,1,4) |
| 32.66 | 2.7420 | 3.4 | (0,1,-4) |
| 33.40 | 2.6826 | 1.5 | (1,2,3) |
Energy Properties
Formation Energy/atom
-1.55141
eV/atom
Energy/atom
-5.94827
eV/atom
Energy above Hull
0.6821
eV/atom
Uncorrected Energy
-5.6948
eV/atom
Volume/atom
14.86
ų
c/a Ratio
1.8923
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.9906
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.020170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.200
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4708
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.2283
J/mol·K
Ω Parameter
0.1446
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.301%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8520
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9139
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1049346
Reference Citation
The crystal structure and related material properties of TiH2N2OF4 were obtained from the Materials Project database (MP-ID: mp-1049346, 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_TiH2N2OF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23023031
_cell_length_b 8.19990012
_cell_length_c 11.78959335
_cell_angle_alpha 89.99319102
_cell_angle_beta 80.81721219
_cell_angle_gamma 89.98650082
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH2N2OF4
_chemical_formula_sum 'Ti4 H8 N8 O4 F16'
_cell_volume 594.57917418
_cell_formula_units_Z 4
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 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0
H H4 1 0.40554300 0.35314700 0.26289500 1.0
H H5 1 0.59376700 0.85323900 0.73720100 1.0
H H6 1 0.59445700 0.64685300 0.73710500 1.0
H H7 1 0.40623300 0.14676100 0.26279900 1.0
H H8 1 0.54250800 0.25034100 0.14965400 1.0
H H9 1 0.45749200 0.74965900 0.85034600 1.0
H H10 1 0.26605200 0.24985300 0.17642400 1.0
H H11 1 0.73394800 0.75014700 0.82357600 1.0
N N12 1 0.40565900 0.24999200 0.21294200 1.0
N N13 1 0.59434100 0.75000800 0.78705800 1.0
N N14 1 0.83249500 0.24995100 0.39403200 1.0
N N15 1 0.16750500 0.75004900 0.60596800 1.0
N N16 1 0.33085300 0.24999500 0.89985900 1.0
N N17 1 0.66914600 0.75000500 0.10014100 1.0
N N18 1 0.93465900 0.25006500 0.66324800 1.0
N N19 1 0.06534100 0.74993500 0.33675200 1.0
O O20 1 0.14085000 0.25001400 0.94926200 1.0
O O21 1 0.85915000 0.74998500 0.05073800 1.0
O O22 1 0.66044800 0.24997900 0.46051300 1.0
O O23 1 0.33955200 0.75002100 0.53948700 1.0
F F24 1 0.25044600 0.42126100 0.45710400 1.0
F F25 1 0.74967800 0.92114800 0.54278700 1.0
F F26 1 0.74955400 0.57873900 0.54289600 1.0
F F27 1 0.25032200 0.07885200 0.45721300 1.0
F F28 1 0.73550200 0.41315200 0.06044100 1.0
F F29 1 0.26435600 0.91320600 0.93960500 1.0
F F30 1 0.26449800 0.58684800 0.93955900 1.0
F F31 1 0.73564400 0.08679400 0.06039500 1.0
F F32 1 0.90311300 0.52971200 0.86191700 1.0
F F33 1 0.09699800 0.02976500 0.13816900 1.0
F F34 1 0.09688700 0.47028800 0.13808300 1.0
F F35 1 0.90300200 0.97023500 0.86183100 1.0
F F36 1 0.40331300 0.04509000 0.65215500 1.0
F F37 1 0.59688600 0.54519300 0.34789600 1.0
F F38 1 0.59668700 0.95491000 0.34784500 1.0
F F39 1 0.40311400 0.45480700 0.65210400 1.0
