Basic Information
Formula
ScAlAg2
MP-ID
mp-31169
Elements
3
Sites
4
Density
6.7654
g/cm³
Volume
70.61
ų
Cell a
4.6394
Å
Cell b
4.6394
Å
Cell c
4.6394
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 23.49 | 3.7880 | 1.1 | (1,0,0) |
| 27.18 | 3.2805 | 51.9 | (1,1,0) |
| 38.82 | 2.3197 | 25.0 | (1,0,-1) |
| 38.82 | 2.3197 | 100.0 | (2,1,1) |
| 38.82 | 2.3197 | 25.0 | (1,2,1) |
| 48.04 | 1.8940 | 3.6 | (0,0,2) |
| 48.04 | 1.8940 | 3.6 | (2,0,0) |
| 48.04 | 1.8940 | 7.2 | (2,2,2) |
| 56.07 | 1.6403 | 24.2 | (2,2,0) |
| 63.40 | 1.4671 | 3.0 | (2,1,-1) |
| 63.40 | 1.4671 | 6.0 | (2,1,3) |
| 63.40 | 1.4671 | 6.0 | (3,2,1) |
| 63.40 | 1.4671 | 3.0 | (2,3,1) |
| 70.29 | 1.3393 | 7.9 | (0,1,3) |
| 70.29 | 1.3393 | 11.9 | (3,1,0) |
| 70.29 | 1.3393 | 7.9 | (3,0,1) |
| 70.29 | 1.3393 | 19.8 | (1,-2,1) |
| 83.32 | 1.1598 | 2.5 | (2,0,-2) |
| 83.32 | 1.1598 | 5.0 | (2,2,4) |
| 83.32 | 1.1598 | 5.0 | (4,2,2) |
| 83.32 | 1.1598 | 2.5 | (2,4,2) |
| 89.66 | 1.0935 | 1.8 | (1,1,4) |
| 89.66 | 1.0935 | 3.7 | (4,1,1) |
| 89.66 | 1.0935 | 1.8 | (1,-3,0) |
Energy Properties
Formation Energy/atom
-0.32835
eV/atom
Energy/atom
-15.53893
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5389
eV/atom
Volume/atom
17.65
ų
c/a Ratio
1.0000
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
93.143
GPa
GVRH
31.362
GPa
Young's Modulus E
84.592
GPa
Poisson Ratio ν
0.349
Pugh Ratio K/G
2.970
Vickers Hardness Est.
1.201
GPa
Ductility
Brittle
Anisotropy
3.161
Lame λ
72.235
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ag · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.1610
Homogeneous Poisson ν
0.3490
Debye Temperature
276.7
K
Sound Velocity
2,420.3
m/s
Homogeneity
0.3490
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31169
Reference Citation
The crystal structure and related material properties of ScAlAg2 were obtained from the Materials Project database (MP-ID: mp-31169, 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_ScAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63935347
_cell_length_b 4.63935274
_cell_length_c 4.63935387
_cell_angle_alpha 60.00000659
_cell_angle_beta 60.00001173
_cell_angle_gamma 60.00000261
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlAg2
_chemical_formula_sum 'Sc1 Al1 Ag2'
_cell_volume 70.60857184
_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
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1.0
Al Al1 1 -0.00000000 -0.00000000 0.00000000 1.0
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1.0
