Basic Information
Formula
InAgSe2
MP-ID
mp-1007685
Elements
3
Sites
4
Density
6.8185
g/cm³
Volume
92.69
ų
Cell a
4.0111
Å
Cell b
4.0111
Å
Cell c
7.0440
Å
α Angle
73.46
°
β Angle
73.46
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.80 | 3.3262 | 1.6 | (0,0,2) |
| 27.18 | 3.2806 | 4.7 | (1,1,0) |
| 31.38 | 2.8508 | 100.0 | (1,0,-1) |
| 44.72 | 2.0263 | 36.5 | (1,1,-2) |
| 45.21 | 2.0055 | 35.6 | (2,1,1) |
| 55.23 | 1.6631 | 6.3 | (0,0,4) |
| 56.07 | 1.6403 | 18.4 | (2,2,0) |
| 65.48 | 1.4254 | 11.3 | (2,0,-2) |
| 74.05 | 1.2802 | 5.2 | (2,1,-3) |
| 74.05 | 1.2802 | 10.4 | (1,-1,4) |
| 74.77 | 1.2697 | 5.1 | (3,1,0) |
| 74.77 | 1.2697 | 10.3 | (2,-1,-1) |
| 82.10 | 1.1740 | 3.9 | (1,0,-5) |
| 82.10 | 1.1740 | 2.0 | (1,1,6) |
| 83.14 | 1.1619 | 11.7 | (3,2,-1) |
| 83.49 | 1.1579 | 5.8 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.55036
eV/atom
Energy/atom
-3.69884
eV/atom
Energy above Hull
0.1009
eV/atom
Uncorrected Energy
-3.4628
eV/atom
Volume/atom
23.17
ų
c/a Ratio
1.7561
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 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
5.7326
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.134%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3515
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.000
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-1007685
Reference Citation
The crystal structure and related material properties of InAgSe2 were obtained from the Materials Project database (MP-ID: mp-1007685, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_InAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01107804
_cell_length_b 4.01107804
_cell_length_c 7.04400593
_cell_angle_alpha 73.45815010
_cell_angle_beta 73.45815010
_cell_angle_gamma 59.99999933
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAgSe2
_chemical_formula_sum 'In1 Ag1 Se2'
_cell_volume 92.69035603
_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
In In0 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
Se Se2 1 0.75256000 0.75256000 0.74232000 1.0
Se Se3 1 0.24744000 0.24744000 0.25768000 1.0
