ScAgO2

弹性数据 ELA

MP-ID: mp-11022 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ScAgO2

MP-ID

mp-11022

Elements

Sites

Density

5.5381

g/cm³

Volume

110.83

Å³

Cell a

3.2114

Cell b

3.2114

Cell c

12.4093

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.27	6.2047	31.6	(0,0,0,2)
28.78	3.1023	56.8	(0,0,0,4)
32.19	2.7812	5.1	(1,0,-1,0)
33.01	2.7139	100.0	(1,0,-1,1)
33.01	2.7139	50.0	(0,1,-1,1)
35.37	2.5379	84.5	(1,0,-1,2)
39.03	2.3080	36.0	(1,0,-1,3)
43.77	2.0682	8.8	(0,0,0,6)
49.20	1.8518	45.5	(1,0,-1,5)
55.36	1.6596	33.1	(1,0,-1,6)
57.39	1.6057	12.8	(2,-1,-1,0)
57.39	1.6057	25.6	(1,1,-2,0)
59.46	1.5545	6.3	(2,-1,-1,2)
59.60	1.5512	6.7	(0,0,0,8)
62.09	1.4949	21.0	(1,0,-1,7)
65.45	1.4260	10.2	(2,-1,-1,4)
65.45	1.4260	20.3	(1,1,-2,4)
67.82	1.3819	10.6	(2,0,-2,1)
67.82	1.3819	5.3	(0,2,-2,1)
69.24	1.3569	7.2	(2,0,-2,2)
69.24	1.3569	3.6	(0,2,-2,2)
71.59	1.3181	4.4	(2,0,-2,3)
71.59	1.3181	2.2	(0,2,-2,3)
74.86	1.2683	9.1	(2,-1,-1,6)

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Energy Properties

Formation Energy/atom

-2.62415

eV/atom

Energy/atom

-7.39198

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6778

eV/atom

Volume/atom

13.85

Å³

c/a Ratio

3.8641

Electronic Properties

Metallic

Non-metal

Band Gap

2.126

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

122.643

GPa

G_VRH

39.168

GPa

Young's Modulus E

106.199

GPa

Poisson Ratio ν

0.356

Pugh Ratio K/G

3.131

Vickers Hardness Est.

1.497

GPa

Ductility

Brittle

Anisotropy

5.108

Lame λ

96.531

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

5.1080

Homogeneous Poisson ν

0.3560

Debye Temperature

395.1

Sound Velocity

2,992.3

m/s

Homogeneity

0.3560

Related Tasks

Related computation task IDs (7)

aaacmzsh aaadonzr aaadvsvh aaaemgmm aaaepavq aaafblcd aaagbnvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11022

Reference Citation

The crystal structure and related material properties of ScAgO2 were obtained from the Materials Project database (MP-ID: mp-11022, 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   3.21142308
_cell_length_b   3.21142278
_cell_length_c   12.40930025
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAgO2
_chemical_formula_sum   'Sc2 Ag2 O4'
_cell_volume   110.83397731
_cell_formula_units_Z   2
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  -0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  -0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag2  1  0.66666700  0.33333300  0.75000000  1.0
  Ag  Ag3  1  0.33333300  0.66666700  0.25000000  1.0
  O  O4  1  0.33333300  0.66666700  0.41713914  1.0
  O  O5  1  0.66666700  0.33333300  0.91713914  1.0
  O  O6  1  0.33333300  0.66666700  0.08286086  1.0
  O  O7  1  0.66666700  0.33333300  0.58286086  1.0

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