LuAgO2

Elasticity Data ELA

MP-ID: mp-1018025 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LuAgO2

MP-ID

mp-1018025

Elements

Sites

Density

8.5597

g/cm³

Volume

61.08

Å³

Cell a

3.3736

Cell b

3.3736

Cell c

6.4955

α Angle

74.95

β Angle

74.95

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
14.29	6.1966	24.4	(0,0,1)
28.82	3.0983	56.1	(0,0,2)
30.98	2.8862	1.4	(1,1,1)
32.11	2.7872	100.0	(1,1,0)
32.11	2.7872	50.0	(0,1,1)
36.32	2.4735	27.3	(1,1,2)
36.32	2.4735	27.3	(1,0,-1)
36.32	2.4735	27.3	(0,1,-1)
39.22	2.2972	2.8	(1,0,2)
39.22	2.2972	5.7	(1,1,-1)
46.19	1.9652	1.4	(1,1,3)
50.16	1.8187	15.8	(1,0,3)
50.16	1.8187	31.6	(1,1,-2)
54.39	1.6868	12.8	(2,1,1)
54.39	1.6868	25.6	(1,-1,0)
56.54	1.6276	1.5	(2,1,2)
56.54	1.6276	2.9	(1,2,2)
58.88	1.5684	19.1	(1,1,4)
58.88	1.5684	9.6	(0,1,-3)
59.69	1.5492	7.3	(0,0,4)
62.71	1.4815	12.5	(2,1,3)
62.71	1.4815	12.5	(1,2,3)
62.71	1.4815	12.5	(1,2,-1)
64.58	1.4431	12.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.70888

eV/atom

Energy/atom

-7.02402

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4576

eV/atom

Volume/atom

15.27

Å³

c/a Ratio

1.9254

Electronic Properties

Metallic

Non-metal

Band Gap

2.161

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

115.236

GPa

G_VRH

32.479

GPa

Young's Modulus E

89.069

GPa

Poisson Ratio ν

0.371

Pugh Ratio K/G

3.548

Vickers Hardness Est.

0.482

GPa

Ductility

Brittle

Anisotropy

4.801

Lame λ

93.583

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.8010

Homogeneous Poisson ν

0.3710

Debye Temperature

376.6

Sound Velocity

2,196.4

m/s

Homogeneity

0.3710

Related Tasks

Related computation task IDs (6)

aaacisxl aaadsmnj aaaehdws aaaenaji aaafxgof aaagbnpo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018025

Reference Citation

The crystal structure and related material properties of LuAgO2 were obtained from the Materials Project database (MP-ID: mp-1018025, 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_LuAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37360532
_cell_length_b   3.37360426
_cell_length_c   6.49553494
_cell_angle_alpha   74.94853532
_cell_angle_beta   74.94853676
_cell_angle_gamma   59.99999057
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuAgO2
_chemical_formula_sum   'Lu1 Ag1 O2'
_cell_volume   61.07656884
_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
  Lu  Lu0  1  0.50000000  0.50000000  0.50000000  1.0
  Ag  Ag1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.88889907  0.88889907  0.33330078  1.0
  O  O3  1  0.11110093  0.11110093  0.66669922  1.0

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