ScAuO2

弹性数据 ELA

MP-ID: mp-11023 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ScAuO2

MP-ID

mp-11023

Elements

Sites

Density

8.1878

g/cm³

Volume

111.11

Å³

Cell a

3.2453

Cell b

3.2453

Cell c

12.1818

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

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
14.54	6.0909	80.0	(0,0,0,2)
29.33	3.0455	49.1	(0,0,0,4)
31.84	2.8105	3.9	(1,0,-1,0)
31.84	2.8105	7.8	(1,-1,0,0)
32.70	2.7385	50.0	(1,0,-1,1)
32.70	2.7385	100.0	(1,-1,0,1)
35.17	2.5519	43.6	(1,0,-1,2)
35.17	2.5519	21.8	(0,1,-1,2)
38.97	2.3109	18.7	(1,0,-1,3)
38.97	2.3109	37.4	(1,-1,0,3)
43.83	2.0654	1.5	(1,0,-1,4)
43.83	2.0654	3.1	(1,-1,0,4)
44.63	2.0303	10.7	(0,0,0,6)
49.51	1.8409	15.7	(1,0,-1,5)
49.51	1.8409	31.4	(1,-1,0,5)
55.86	1.6458	7.6	(1,0,-1,6)
55.86	1.6458	15.3	(1,-1,0,6)
56.73	1.6226	10.9	(2,-1,-1,0)
56.73	1.6226	10.9	(1,1,-2,0)
56.73	1.6226	10.9	(1,-2,1,0)
58.90	1.5679	5.7	(2,-1,-1,2)
58.90	1.5679	5.7	(1,1,-2,2)
58.90	1.5679	5.7	(1,-2,1,2)
60.83	1.5227	6.3	(0,0,0,8)

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Energy Properties

Formation Energy/atom

-2.56370

eV/atom

Energy/atom

-7.43927

eV/atom

Energy above Hull

0.0122

eV/atom

Uncorrected Energy

-20.9167

eV/atom

Volume/atom

13.89

Å³

c/a Ratio

3.7537

Electronic Properties

Metallic

Non-metal

Band Gap

1.780

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

134.634

GPa

G_VRH

43.218

GPa

Young's Modulus E

117.122

GPa

Poisson Ratio ν

0.355

Pugh Ratio K/G

3.115

Vickers Hardness Est.

1.792

GPa

Ductility

Brittle

Anisotropy

2.576

Lame λ

105.822

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

2.5760

Homogeneous Poisson ν

0.3550

Debye Temperature

333.6

Sound Velocity

2,584.8

m/s

Homogeneity

0.3550

Related Tasks

Related computation task IDs (6)

aaacmyew aaadomvy aaadvqpx aaaelqoy aaaeowml aaafbojd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11023

Reference Citation

The crystal structure and related material properties of ScAuO2 were obtained from the Materials Project database (MP-ID: mp-11023, 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_ScAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24524785
_cell_length_b   3.24524673
_cell_length_c   12.18178308
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAuO2
_chemical_formula_sum   'Sc2 Au2 O4'
_cell_volume   111.10588953
_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
  Au  Au2  1  0.66666700  0.33333300  0.75000000  1.0
  Au  Au3  1  0.33333300  0.66666700  0.25000000  1.0
  O  O4  1  0.33333300  0.66666700  0.41782982  1.0
  O  O5  1  0.66666700  0.33333300  0.91782982  1.0
  O  O6  1  0.33333300  0.66666700  0.08217018  1.0
  O  O7  1  0.66666700  0.33333300  0.58217018  1.0

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