Basic Information
Formula
CaAgO2
MP-ID
mp-997030
Elements
3
Sites
4
Density
5.5217
g/cm³
Volume
54.12
ų
Cell a
3.3825
Å
Cell b
3.3825
Å
Cell c
4.7297
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 18.76 | 4.7297 | 31.5 | (0,0,1) |
| 26.35 | 3.3825 | 28.6 | (1,0,0) |
| 32.54 | 2.7513 | 100.0 | (1,0,1) |
| 37.61 | 2.3918 | 80.1 | (1,1,0) |
| 38.05 | 2.3649 | 38.7 | (0,0,2) |
| 42.35 | 2.1344 | 16.3 | (1,1,1) |
| 46.88 | 1.9382 | 12.1 | (1,0,2) |
| 54.24 | 1.6913 | 24.9 | (2,0,0) |
| 54.57 | 1.6817 | 48.8 | (1,1,2) |
| 57.91 | 1.5925 | 6.3 | (2,0,1) |
| 58.55 | 1.5766 | 1.5 | (0,0,3) |
| 61.28 | 1.5127 | 5.3 | (2,1,0) |
| 64.70 | 1.4408 | 27.5 | (2,1,1) |
| 65.30 | 1.4290 | 13.4 | (1,0,3) |
| 68.17 | 1.3757 | 23.3 | (2,0,2) |
| 71.70 | 1.3163 | 3.3 | (1,1,3) |
| 74.45 | 1.2743 | 6.0 | (2,1,2) |
| 80.28 | 1.1959 | 7.1 | (2,2,0) |
| 81.38 | 1.1824 | 3.4 | (0,0,4) |
| 83.35 | 1.1594 | 2.3 | (2,2,1) |
| 83.90 | 1.1532 | 2.3 | (2,0,3) |
| 86.27 | 1.1275 | 1.1 | (3,0,0) |
| 87.37 | 1.1162 | 2.1 | (1,0,4) |
| 89.32 | 1.0968 | 6.0 | (3,0,1) |
Energy Properties
Formation Energy/atom
-1.87189
eV/atom
Energy/atom
-5.55801
eV/atom
Energy above Hull
0.0311
eV/atom
Uncorrected Energy
-5.2145
eV/atom
Volume/atom
13.53
ų
c/a Ratio
1.3983
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
KVRH
112.571
GPa
GVRH
49.532
GPa
Young's Modulus E
129.589
GPa
Poisson Ratio ν
0.308
Pugh Ratio K/G
2.273
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.143
Lame λ
79.550
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.5353
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.621%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0408
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.930
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997030
Reference Citation
The crystal structure and related material properties of CaAgO2 were obtained from the Materials Project database (MP-ID: mp-997030, 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_CaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38252300
_cell_length_b 3.38252300
_cell_length_c 4.72974200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgO2
_chemical_formula_sum 'Ca1 Ag1 O2'
_cell_volume 54.11516263
_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
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1.0
O O2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.50000000 0.50000000 0.50000000 1.0
