SrAgO2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-997085 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

SrAgO2

MP-ID

mp-997085

Elements

Sites

Density

6.2242

g/cm³

Volume

121.38

Å³

Cell a

3.5216

Cell b

4.4147

Cell c

7.8074

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

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
20.11	4.4147	2.6	(0,1,0)
22.78	3.9037	1.9	(0,0,2)
25.29	3.5216	5.8	(1,0,0)
30.57	2.9244	83.8	(0,1,2)
32.52	2.7530	90.6	(1,1,0)
34.29	2.6149	100.0	(1,0,2)
34.55	2.5963	3.4	(1,1,1)
40.88	2.2074	36.6	(0,2,0)
46.53	1.9519	24.6	(0,0,4)
48.11	1.8912	1.2	(1,1,3)
48.68	1.8703	1.5	(1,2,0)
51.93	1.7608	13.1	(2,0,0)
53.69	1.7072	1.0	(1,0,4)
54.39	1.6867	50.3	(1,2,2)
57.41	1.6051	1.2	(2,0,2)
57.92	1.5923	33.8	(1,1,4)
61.47	1.5085	29.7	(2,1,2)
63.64	1.4622	18.0	(0,2,4)
68.09	1.3770	8.8	(0,3,2)
68.12	1.3765	11.3	(2,2,0)
69.19	1.3578	9.9	(1,3,0)
72.26	1.3074	9.5	(2,0,4)
76.29	1.2481	6.4	(0,1,6)
78.34	1.2206	8.3	(1,0,6)

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Energy Properties

Formation Energy/atom

-1.82424

eV/atom

Energy/atom

-5.43206

eV/atom

Energy above Hull

0.0156

eV/atom

Uncorrected Energy

-13.7678

eV/atom

Volume/atom

15.17

Å³

c/a Ratio

2.2170

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

80.968

GPa

G_VRH

31.012

GPa

Young's Modulus E

82.503

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.611

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.114

Lame λ

60.293

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

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.204%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0583

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadohrk aaadvsgg aaaektxk aaafbbgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997085

Reference Citation

The crystal structure and related material properties of SrAgO2 were obtained from the Materials Project database (MP-ID: mp-997085, 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_SrAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52164349
_cell_length_b   4.41471460
_cell_length_c   7.80739204
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAgO2
_chemical_formula_sum   'Sr2 Ag2 O4'
_cell_volume   121.38192169
_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
  Sr  Sr0  1  0.47823496  0.50000000  0.75000000  1.0
  Sr  Sr1  1  0.52176504  0.50000000  0.25000000  1.0
  Ag  Ag2  1  0.00000000  -0.00000000  0.50000000  1.0
  Ag  Ag3  1  0.00000000  -0.00000000  0.00000000  1.0
  O  O4  1  0.20419431  -0.00000000  0.25000000  1.0
  O  O5  1  0.79580569  -0.00000000  0.75000000  1.0
  O  O6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.00000000  0.50000000  0.00000000  1.0

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