Basic Information
Formula
TiAgF6
MP-ID
mp-990248
Elements
3
Sites
8
Density
3.6697
g/cm³
Volume
122.05
ų
Cell a
5.2629
Å
Cell b
5.4579
Å
Cell c
5.6168
Å
α Angle
116.58
°
β Angle
89.59
°
γ Angle
118.70
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 18.32 | 4.8440 | 10.4 | (0,0,1) |
| 19.94 | 4.4518 | 10.5 | (1,0,0) |
| 19.98 | 4.4429 | 22.3 | (0,1,-1) |
| 20.07 | 4.4244 | 16.2 | (1,-1,0) |
| 21.52 | 4.1290 | 73.5 | (0,1,0) |
| 23.13 | 3.8450 | 72.5 | (1,-1,1) |
| 23.28 | 3.8202 | 100.0 | (1,0,-1) |
| 30.66 | 2.9157 | 37.7 | (1,0,1) |
| 30.95 | 2.8896 | 47.5 | (1,-1,-1) |
| 32.01 | 2.7962 | 46.6 | (0,1,-2) |
| 32.86 | 2.7258 | 63.3 | (1,1,-1) |
| 32.90 | 2.7220 | 31.0 | (1,-2,1) |
| 34.07 | 2.6313 | 72.2 | (2,-1,0) |
| 34.97 | 2.5659 | 2.6 | (0,1,1) |
| 36.96 | 2.4323 | 1.4 | (1,-2,0) |
| 37.00 | 2.4294 | 5.6 | (1,-1,2) |
| 37.12 | 2.4220 | 2.2 | (0,0,2) |
| 37.27 | 2.4125 | 4.7 | (1,0,-2) |
| 37.74 | 2.3836 | 2.3 | (0,2,-1) |
| 38.79 | 2.3216 | 11.7 | (2,-1,1) |
| 38.85 | 2.3178 | 22.9 | (1,-2,2) |
| 38.98 | 2.3108 | 14.1 | (1,1,-2) |
| 39.79 | 2.2655 | 4.8 | (2,-2,1) |
| 39.84 | 2.2626 | 4.2 | (2,0,-1) |
Energy Properties
Formation Energy/atom
1.80275
eV/atom
Energy/atom
-0.97548
eV/atom
Energy above Hull
4.6571
eV/atom
Uncorrected Energy
-0.6290
eV/atom
Volume/atom
15.26
ų
c/a Ratio
1.0672
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8639
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.007080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.464
Family
F-rich Multi-Component
Matrix Element
F · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-990248
Reference Citation
The crystal structure and related material properties of TiAgF6 were obtained from the Materials Project database (MP-ID: mp-990248, 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_TiAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26292000
_cell_length_b 5.45788293
_cell_length_c 5.61679386
_cell_angle_alpha 116.57862846
_cell_angle_beta 89.59001623
_cell_angle_gamma 118.69593535
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAgF6
_chemical_formula_sum 'Ti1 Ag1 F6'
_cell_volume 122.05155752
_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 0.50000000 0.00000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.42306900 0.00389900 0.29093100 1.0
F F3 1 0.57693100 0.99610100 0.70906900 1.0
F F4 1 0.25693200 0.41344300 0.72737600 1.0
F F5 1 0.74306800 0.58655700 0.27262400 1.0
F F6 1 0.84927200 0.64150800 0.74120400 1.0
F F7 1 0.15072800 0.35849200 0.25879600 1.0
