TiAgF6
Elasticity Data ELAMP-ID: mp-10810 · Space group: P-1 (#2)
Basic Information
Formula
TiAgF6
MP-ID
mp-10810
Elements
3
Sites
8
Density
4.0871
g/cm³
Volume
109.59
ų
Cell a
5.0454
Å
Cell b
5.1823
Å
Cell c
5.7546
Å
α Angle
93.45
°
β Angle
116.61
°
γ Angle
119.26
°
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 |
|---|---|---|---|
| 18.47 | 4.8043 | 10.4 | (0,0,1) |
| 20.86 | 4.2591 | 10.4 | (1,0,-1) |
| 20.93 | 4.2437 | 9.3 | (1,-1,0) |
| 21.04 | 4.2216 | 9.3 | (0,1,0) |
| 22.52 | 3.9482 | 100.0 | (0,1,-1) |
| 23.90 | 3.7229 | 83.8 | (1,-1,-1) |
| 24.18 | 3.6813 | 81.7 | (1,0,0) |
| 31.39 | 2.8500 | 37.7 | (1,0,-2) |
| 31.71 | 2.8222 | 29.8 | (1,-1,1) |
| 32.87 | 2.7244 | 27.8 | (0,1,1) |
| 34.68 | 2.5864 | 9.7 | (1,-2,0) |
| 34.78 | 2.5792 | 16.1 | (1,1,-1) |
| 35.59 | 2.5225 | 9.0 | (2,-1,-1) |
| 35.79 | 2.5091 | 7.2 | (0,1,-2) |
| 37.44 | 2.4021 | 2.0 | (0,0,2) |
| 37.68 | 2.3876 | 3.9 | (1,-1,-2) |
| 38.08 | 2.3629 | 4.3 | (1,0,1) |
| 38.51 | 2.3374 | 24.3 | (1,1,-2) |
| 40.04 | 2.2519 | 6.2 | (0,2,-1) |
| 40.48 | 2.2283 | 18.4 | (1,-2,-1) |
| 40.60 | 2.2221 | 18.3 | (2,-1,0) |
| 41.58 | 2.1717 | 4.2 | (2,-2,-1) |
| 41.84 | 2.1591 | 4.0 | (2,0,-1) |
| 42.45 | 2.1295 | 12.9 | (2,0,-2) |
Energy Properties
Formation Energy/atom
-2.83589
eV/atom
Energy/atom
-5.61413
eV/atom
Energy above Hull
0.0185
eV/atom
Uncorrected Energy
-9.3541
eV/atom
Volume/atom
13.70
ų
c/a Ratio
1.1406
Electronic Properties
Metallic
Non-metal
Band Gap
0.194
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9987
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009110
μB/ų
Elastic Properties
KVRH
20.057
GPa
GVRH
14.300
GPa
Young's Modulus E
34.662
GPa
Poisson Ratio ν
0.212
Pugh Ratio K/G
1.403
Vickers Hardness Est.
3.383
GPa
Ductility
Ductile
Anisotropy
4.936
Lame λ
10.524
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.9360
Homogeneous Poisson ν
0.2120
Debye Temperature
308.9
K
Sound Velocity
2,067.7
m/s
Homogeneity
0.2120
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10810
Reference Citation
The crystal structure and related material properties of TiAgF6 were obtained from the Materials Project database (MP-ID: mp-10810, 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 5.04540029
_cell_length_b 5.18233445
_cell_length_c 5.75462252
_cell_angle_alpha 93.44654983
_cell_angle_beta 116.61266408
_cell_angle_gamma 119.26426989
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAgF6
_chemical_formula_sum 'Ti1 Ag1 F6'
_cell_volume 109.58508185
_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 0.00000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 -0.00000000 1.0
F F2 1 0.84643937 0.70713927 0.28737305 1.0
F F3 1 0.15356063 0.29286073 0.71262695 1.0
F F4 1 0.47381388 0.88398677 0.72957291 1.0
F F5 1 0.52618612 0.11601323 0.27042709 1.0
F F6 1 0.86941607 0.59665851 0.73847866 1.0
F F7 1 0.13058393 0.40334149 0.26152134 1.0
