Basic Information
Formula
TlAgO2
MP-ID
mp-997010
Elements
3
Sites
8
Density
8.7676
g/cm³
Volume
130.40
ų
Cell a
3.4285
Å
Cell b
3.4285
Å
Cell c
12.8097
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 13.83 | 6.4049 | 33.3 | (0,0,0,2) |
| 27.86 | 3.2024 | 54.3 | (0,0,0,4) |
| 30.10 | 2.9692 | 8.2 | (1,-1,0,0) |
| 30.10 | 2.9692 | 16.4 | (1,0,-1,0) |
| 30.92 | 2.8925 | 12.8 | (1,-1,0,1) |
| 30.92 | 2.8925 | 25.6 | (1,0,-1,1) |
| 33.26 | 2.6938 | 50.0 | (1,-1,0,2) |
| 33.26 | 2.6938 | 100.0 | (1,0,-1,2) |
| 36.87 | 2.4377 | 8.8 | (1,0,-1,3) |
| 41.47 | 2.1773 | 31.5 | (1,0,-1,4) |
| 46.84 | 1.9397 | 3.5 | (1,-1,0,5) |
| 46.84 | 1.9397 | 6.9 | (1,0,-1,5) |
| 52.81 | 1.7334 | 16.0 | (1,-1,0,6) |
| 52.81 | 1.7334 | 32.0 | (1,0,-1,6) |
| 53.45 | 1.7142 | 24.3 | (2,-1,-1,0) |
| 53.45 | 1.7142 | 12.2 | (1,1,-2,0) |
| 55.49 | 1.6560 | 4.2 | (2,-1,-1,2) |
| 55.49 | 1.6560 | 2.1 | (1,1,-2,2) |
| 57.56 | 1.6012 | 7.8 | (0,0,0,8) |
| 59.32 | 1.5579 | 5.6 | (1,0,-1,7) |
| 61.34 | 1.5113 | 24.3 | (2,-1,-1,4) |
| 61.34 | 1.5113 | 12.1 | (1,1,-2,4) |
| 62.57 | 1.4846 | 1.2 | (2,-2,0,0) |
| 62.57 | 1.4846 | 2.4 | (2,0,-2,0) |
Energy Properties
Formation Energy/atom
-0.81704
eV/atom
Energy/atom
-4.59462
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.1873
eV/atom
Volume/atom
16.30
ų
c/a Ratio
3.7363
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
87.570
GPa
GVRH
19.118
GPa
Young's Modulus E
53.463
GPa
Poisson Ratio ν
0.398
Pugh Ratio K/G
4.581
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.955
Lame λ
74.825
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997010
Reference Citation
The crystal structure and related material properties of TlAgO2 were obtained from the Materials Project database (MP-ID: mp-997010, 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_TlAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42847732
_cell_length_b 3.42847732
_cell_length_c 12.80973095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000965
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgO2
_chemical_formula_sum 'Tl2 Ag2 O4'
_cell_volume 130.39866926
_cell_formula_units_Z 2
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
Tl Tl0 1 -0.00000000 -0.00000000 0.00000000 1.0
Tl Tl1 1 -0.00000000 -0.00000000 0.50000000 1.0
Ag Ag2 1 0.33333300 0.66666700 0.25000000 1.0
Ag Ag3 1 0.66666700 0.33333300 0.75000000 1.0
O O4 1 0.66666700 0.33333300 0.58843574 1.0
O O5 1 0.66666700 0.33333300 0.91156426 1.0
O O6 1 0.33333300 0.66666700 0.41156426 1.0
O O7 1 0.33333300 0.66666700 0.08843574 1.0
