ScAg2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018128 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ScAg2

MP-ID

mp-1018128

Elements

Sites

Density

7.7473

g/cm³

Volume

55.88

Å³

Cell a

3.5383

Cell b

3.5383

Cell c

5.1159

α Angle

110.22

β Angle

110.22

γ Angle

90.01

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.89	4.4632	17.8	(0,0,1)
27.11	3.2895	8.7	(1,0,0)
27.11	3.2895	8.7	(0,1,0)
27.11	3.2891	8.7	(1,0,-1)
27.11	3.2891	8.7	(0,1,-1)
35.89	2.5021	66.3	(1,-1,0)
35.90	2.5017	66.3	(1,1,-1)
39.57	2.2775	50.0	(1,0,1)
39.57	2.2775	50.0	(0,1,1)
39.58	2.2771	100.0	(1,0,-2)
40.42	2.2316	3.0	(0,0,2)
41.37	2.1826	2.8	(1,-1,1)
41.37	2.1826	2.8	(1,-1,-1)
41.37	2.1825	2.8	(1,1,0)
41.38	2.1820	2.8	(1,1,-2)
51.67	1.7691	22.1	(2,0,-1)
51.67	1.7691	22.1	(0,2,-1)
55.14	1.6656	1.2	(1,1,1)
55.15	1.6655	1.2	(1,-1,2)
55.15	1.6655	1.2	(1,-1,-2)
55.16	1.6651	1.2	(1,1,-3)
55.90	1.6448	1.1	(2,0,0)
55.90	1.6448	1.1	(0,2,0)
55.91	1.6445	1.1	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.29068

eV/atom

Energy/atom

-18.32743

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3274

eV/atom

Volume/atom

18.63

Å³

c/a Ratio

1.4459

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

88.836

GPa

G_VRH

36.624

GPa

Young's Modulus E

96.597

GPa

Poisson Ratio ν

0.319

Pugh Ratio K/G

2.426

Vickers Hardness Est.

2.829

GPa

Ductility

Brittle

Anisotropy

3.058

Lame λ

64.420

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.868

Family

Binary Alloy

Matrix Element

Ag · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.0580

Homogeneous Poisson ν

0.3190

Debye Temperature

273.3

Sound Velocity

2,434.4

m/s

Homogeneity

0.3190

Related Tasks

Related computation task IDs (5)

aaadmnge aaadrcbu aaaegxge aaaeukms aaafcavc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018128

Reference Citation

The crystal structure and related material properties of ScAg2 were obtained from the Materials Project database (MP-ID: mp-1018128, 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…

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Raw CIF Data

# generated using pymatgen
data_ScAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53825892
_cell_length_b   3.53825789
_cell_length_c   5.11590965
_cell_angle_alpha   110.21704069
_cell_angle_beta   110.21702837
_cell_angle_gamma   90.00972346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAg2
_chemical_formula_sum   'Sc1 Ag2'
_cell_volume   55.87612874
_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  0.00000174  -0.00000026  -0.00000009  1.0
  Ag  Ag1  1  0.66661869  0.66661969  0.33328605  1.0
  Ag  Ag2  1  0.33337957  0.33338057  0.66671503  1.0

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