Be3Si3(AgO6)2

High-Entropy Materials HEA

MP-ID: mp-1041173 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Be3Si3(AgO6)2

MP-ID

mp-1041173

Elements

Sites

Density

3.6818

g/cm³

Volume

936.34

Å³

Cell a

7.7864

Cell b

8.2831

Cell c

16.6711

α Angle

60.56

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
12.19	7.2590	100.0	(0,0,2)
12.27	7.2133	67.3	(0,1,0)
12.34	7.1756	80.3	(0,1,2)
16.70	5.3096	12.4	(1,0,2)
16.75	5.2916	15.6	(1,1,0)
16.80	5.2766	14.8	(1,1,2)
19.82	4.4791	1.2	(1,1,-1)
19.90	4.4610	8.9	(1,1,3)
21.21	4.1896	27.9	(0,1,-2)
21.32	4.1674	28.5	(0,1,4)
21.46	4.1415	28.4	(0,2,2)
21.62	4.1102	4.1	(1,0,3)
24.12	3.6894	13.9	(1,1,-2)
24.22	3.6742	8.1	(1,1,4)
24.34	3.6564	10.7	(1,2,2)
24.53	3.6295	13.3	(0,0,4)
24.68	3.6067	25.7	(0,2,0)
24.82	3.5878	21.8	(0,2,4)
25.08	3.5502	2.6	(1,2,1)
25.15	3.5412	4.0	(1,2,3)
25.28	3.5234	1.3	(2,1,1)
25.97	3.4309	29.6	(2,0,2)
26.01	3.4260	21.8	(2,1,0)
26.04	3.4220	25.4	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.31313

eV/atom

Energy/atom

-6.94091

eV/atom

Energy above Hull

0.1847

eV/atom

Uncorrected Energy

-6.5287

eV/atom

Volume/atom

11.70

Å³

c/a Ratio

2.1411

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.4363

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1944

J/mol·K

Ω Parameter

2.1779

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.051%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8182

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.716

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedupb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041173

Reference Citation

The crystal structure and related material properties of Be3Si3(AgO6)2 were obtained from the Materials Project database (MP-ID: mp-1041173, 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_Be3Si3(AgO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78635400
_cell_length_b   8.28305000
_cell_length_c   16.67109656
_cell_angle_alpha   60.55795419
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Si3(AgO6)2
_chemical_formula_sum   'Be12 Si12 Ag8 O48'
_cell_volume   936.34007800
_cell_formula_units_Z   4
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
  Be  Be0  1  0.83923600  0.80856200  0.76367100  1.0
  Be  Be1  1  0.66197900  0.16062200  0.40412600  1.0
  Be  Be2  1  0.16197900  0.83937800  0.09587400  1.0
  Be  Be3  1  0.33802100  0.83937800  0.59587400  1.0
  Be  Be4  1  0.83802100  0.16062200  0.90412600  1.0
  Be  Be5  1  0.16331600  0.47830200  0.41757300  1.0
  Be  Be6  1  0.66331600  0.52169800  0.08242700  1.0
  Be  Be7  1  0.83668400  0.52169800  0.58242700  1.0
  Be  Be8  1  0.33668400  0.47830200  0.91757300  1.0
  Be  Be9  1  0.66076400  0.80856200  0.26367100  1.0
  Be  Be10  1  0.16076400  0.19143800  0.23632900  1.0
  Be  Be11  1  0.33923600  0.19143800  0.73632900  1.0
  Si  Si12  1  0.22162900  0.81251400  0.76762700  1.0
  Si  Si13  1  0.72162900  0.18748600  0.73237300  1.0
  Si  Si14  1  0.77837100  0.18748600  0.23237300  1.0
  Si  Si15  1  0.27837100  0.81251400  0.26762700  1.0
  Si  Si16  1  0.72696200  0.46626900  0.92224800  1.0
  Si  Si17  1  0.22696200  0.53373100  0.57775200  1.0
  Si  Si18  1  0.27303800  0.53373100  0.07775200  1.0
  Si  Si19  1  0.77303800  0.46626900  0.42224800  1.0
  Si  Si20  1  0.22656800  0.15579600  0.90544100  1.0
  Si  Si21  1  0.72656800  0.84420400  0.59455900  1.0
  Si  Si22  1  0.77343200  0.84420400  0.09455900  1.0
  Si  Si23  1  0.27343200  0.15579600  0.40544100  1.0
  Ag  Ag24  1  0.46491200  0.15980900  0.08911800  1.0
  Ag  Ag25  1  0.03508800  0.15980900  0.58911800  1.0
  Ag  Ag26  1  0.53508800  0.84019100  0.91088200  1.0
  Ag  Ag27  1  0.96491200  0.84019100  0.41088200  1.0
  Ag  Ag28  1  0.55443700  0.81091700  0.43224700  1.0
  Ag  Ag29  1  0.05443700  0.18908300  0.06775300  1.0
  Ag  Ag30  1  0.44556300  0.18908300  0.56775300  1.0
  Ag  Ag31  1  0.94556300  0.81091700  0.93224700  1.0
  O  O32  1  0.14628700  0.71121500  0.04894200  1.0
  O  O33  1  0.02819800  0.77375300  0.81281000  1.0
  O  O34  1  0.52819800  0.22624700  0.68719000  1.0
  O  O35  1  0.97180200  0.22624700  0.18719000  1.0
  O  O36  1  0.47180200  0.77375300  0.31281000  1.0
  O  O37  1  0.52919100  0.38807700  0.95102900  1.0
  O  O38  1  0.02919100  0.61192300  0.54897100  1.0
  O  O39  1  0.47080900  0.61192300  0.04897100  1.0
  O  O40  1  0.97080900  0.38807700  0.45102900  1.0
  O  O41  1  0.03113100  0.09054700  0.89314200  1.0
  O  O42  1  0.53113100  0.90945300  0.60685800  1.0
  O  O43  1  0.96886900  0.90945300  0.10685800  1.0
  O  O44  1  0.14195200  0.09795400  0.34737700  1.0
  O  O45  1  0.64195200  0.90204600  0.15262300  1.0
  O  O46  1  0.85804800  0.90204600  0.65262300  1.0
  O  O47  1  0.35804800  0.09795400  0.84737700  1.0
  O  O48  1  0.64628700  0.28878500  0.45105800  1.0
  O  O49  1  0.46886900  0.09054700  0.39314200  1.0
  O  O50  1  0.35371300  0.71121500  0.54894200  1.0
  O  O51  1  0.85371300  0.28878500  0.95105800  1.0
  O  O52  1  0.76432100  0.95796800  0.47973100  1.0
  O  O53  1  0.64160500  0.29537700  0.14685500  1.0
  O  O54  1  0.85839500  0.29537700  0.64685500  1.0
  O  O55  1  0.35839500  0.70462300  0.85314500  1.0
  O  O56  1  0.74109900  0.24936600  0.80963200  1.0
  O  O57  1  0.24109900  0.75063400  0.69036800  1.0
  O  O58  1  0.25890100  0.75063400  0.19036800  1.0
  O  O59  1  0.75890100  0.24936600  0.30963200  1.0
  O  O60  1  0.73725600  0.62022100  0.81464500  1.0
  O  O61  1  0.23725600  0.37977900  0.68535500  1.0
  O  O62  1  0.26274400  0.37977900  0.18535500  1.0
  O  O63  1  0.76274400  0.62022100  0.31464500  1.0
  O  O64  1  0.23870600  0.37345900  0.87365200  1.0
  O  O65  1  0.73870600  0.62654100  0.62634800  1.0
  O  O66  1  0.76129400  0.62654100  0.12634800  1.0
  O  O67  1  0.26129400  0.37345900  0.37365200  1.0
  O  O68  1  0.74455500  0.95772100  0.78938700  1.0
  O  O69  1  0.24455500  0.04227900  0.71061300  1.0
  O  O70  1  0.25544500  0.04227900  0.21061300  1.0
  O  O71  1  0.75544500  0.95772100  0.28938700  1.0
  O  O72  1  0.77652800  0.56601500  0.98596800  1.0
  O  O73  1  0.27652800  0.43398500  0.51403200  1.0
  O  O74  1  0.22347200  0.43398500  0.01403200  1.0
  O  O75  1  0.72347200  0.56601500  0.48596800  1.0
  O  O76  1  0.73567900  0.95796800  0.97973100  1.0
  O  O77  1  0.23567900  0.04203200  0.52026900  1.0
  O  O78  1  0.26432100  0.04203200  0.02026900  1.0
  O  O79  1  0.14160500  0.70462300  0.35314500  1.0

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