ScAgO2

弹性数据 ELA

MP-ID: mp-973185 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

ScAgO2

MP-ID

mp-973185

Elements

Sites

Density

5.5349

g/cm³

Volume

55.45

Å³

Cell a

6.4729

Cell b

6.4729

Cell c

6.4729

α Angle

28.74

β Angle

28.74

γ Angle

28.74

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
14.28	6.2014	31.4	(1,1,1)
28.79	3.1007	56.2	(2,2,2)
32.53	2.7521	18.0	(0,0,1)
32.53	2.7521	36.0	(1,0,0)
33.62	2.6660	50.0	(1,1,0)
33.62	2.6660	100.0	(1,0,1)
37.67	2.3879	21.8	(1,1,2)
37.67	2.3879	43.5	(2,1,1)
40.48	2.2284	1.6	(2,2,1)
40.48	2.2284	3.3	(2,1,2)
43.79	2.0671	8.8	(3,3,3)
47.30	1.9220	3.9	(2,2,3)
47.30	1.9220	7.7	(3,2,2)
51.19	1.7844	17.3	(3,3,2)
51.19	1.7844	34.6	(3,2,3)
57.35	1.6066	25.5	(1,0,-1)
57.35	1.6066	12.7	(1,-1,0)
59.43	1.5553	4.2	(2,1,0)
59.43	1.5553	2.1	(2,0,1)
59.64	1.5503	6.7	(4,4,4)
59.80	1.5466	10.3	(3,3,4)
59.80	1.5466	20.6	(4,3,3)
64.47	1.4453	4.3	(4,4,3)
65.43	1.4265	10.1	(2,1,3)

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Energy Properties

Formation Energy/atom

-2.62406

eV/atom

Energy/atom

-7.39189

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-13.6777

eV/atom

Volume/atom

13.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.074

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

122.232

GPa

G_VRH

37.565

GPa

Young's Modulus E

102.223

GPa

Poisson Ratio ν

0.361

Pugh Ratio K/G

3.254

Vickers Hardness Est.

1.195

GPa

Ductility

Brittle

Anisotropy

5.876

Lame λ

97.189

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

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.8760

Homogeneous Poisson ν

0.3610

Debye Temperature

387.2

Sound Velocity

2,933.2

m/s

Homogeneity

0.3610

Related Tasks

Related computation task IDs (5)

aaadmmxz aaaehite aaaenbcz aaafagcj aaafdgrz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973185

Reference Citation

The crystal structure and related material properties of ScAgO2 were obtained from the Materials Project database (MP-ID: mp-973185, 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_ScAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47289944
_cell_length_b   6.47289944
_cell_length_c   6.47289990
_cell_angle_alpha   28.74248624
_cell_angle_beta   28.74248624
_cell_angle_gamma   28.74247833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAgO2
_chemical_formula_sum   'Sc1 Ag1 O2'
_cell_volume   55.44877208
_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  0.50000100  0.50000100  0.50000000  1.0
  Ag  Ag1  1  -0.00000000  -0.00000000  0.00000000  1.0
  O  O2  1  0.11138028  0.11138028  0.11138028  1.0
  O  O3  1  0.88861972  0.88861972  0.88861872  1.0

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