Si4Ag10O13

高熵材料 HEA 传统材料 TRA

MP-ID: mp-988484 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Si4Ag10O13

MP-ID

mp-988484

Elements

Sites

Density

6.0102

g/cm³

Volume

773.06

Å³

Cell a

8.1121

Cell b

9.3849

Cell c

11.6017

α Angle

113.41

β Angle

98.37

γ Angle

100.58

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.52	7.0683	4.5	(1,0,-1)
13.41	6.6031	2.0	(1,-1,0)
15.89	5.5780	2.6	(1,0,1)
17.17	5.1649	9.6	(0,0,2)
17.62	5.0321	2.3	(1,1,0)
18.72	4.7394	100.0	(1,1,-2)
20.29	4.3763	4.9	(1,-1,2)
20.80	4.2700	9.7	(0,2,-2)
21.40	4.1513	7.0	(0,2,0)
23.91	3.7219	1.6	(2,-1,-1)
24.56	3.6249	33.3	(2,-1,1)
26.86	3.3188	3.7	(2,1,-2)
27.01	3.3015	1.5	(2,-2,0)
28.18	3.1669	6.1	(1,-2,3)
29.22	3.0564	1.2	(0,3,-2)
29.77	3.0009	5.3	(1,-3,2)
30.88	2.8960	8.5	(1,0,3)
31.43	2.8466	2.0	(0,3,-3)
31.57	2.8338	5.2	(1,1,-4)
31.85	2.8101	4.4	(0,2,-4)
32.09	2.7890	1.2	(2,0,2)
32.72	2.7373	1.2	(1,-3,3)
32.89	2.7229	1.3	(2,2,-1)
33.09	2.7070	12.5	(1,3,-2)

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Energy Properties

Formation Energy/atom

3.79551

eV/atom

Energy/atom

-0.44354

eV/atom

Energy above Hull

5.4255

eV/atom

Uncorrected Energy

-0.3660

eV/atom

Volume/atom

14.32

Å³

c/a Ratio

1.4302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8774

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.481

Element Family

Metalloid-Nonmetal

Solute Fraction

0.519

Interstitial Fraction

0.148

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3362

J/mol·K

Ω Parameter

2.5866

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7588

smaller = more stable mixing

VEC

6.593

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.365

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9127

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaceggq aaacehfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-988484

Reference Citation

The crystal structure and related material properties of Si4Ag10O13 were obtained from the Materials Project database (MP-ID: mp-988484, 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_Si4Ag10O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11205500
_cell_length_b   9.38491796
_cell_length_c   11.60167623
_cell_angle_alpha   113.40783494
_cell_angle_beta   98.37314326
_cell_angle_gamma   100.57526639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si4Ag10O13
_chemical_formula_sum   'Si8 Ag20 O26'
_cell_volume   773.05669140
_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
  Si  Si0  1  0.77886200  0.90987800  0.75542700  1.0
  Si  Si1  1  0.22113800  0.09012200  0.24457300  1.0
  Si  Si2  1  0.26795700  0.42936900  0.24502300  1.0
  Si  Si3  1  0.55730000  0.98379600  0.25032400  1.0
  Si  Si4  1  0.91665800  0.52096900  0.25132200  1.0
  Si  Si5  1  0.73204300  0.57063100  0.75497700  1.0
  Si  Si6  1  0.44270000  0.01620400  0.74967600  1.0
  Si  Si7  1  0.08334200  0.47903100  0.74867800  1.0
  Ag  Ag8  1  0.11075400  0.31048600  0.64163900  1.0
  Ag  Ag9  1  0.15912800  0.57596100  0.91663600  1.0
  Ag  Ag10  1  0.57663000  0.80204800  0.16101100  1.0
  Ag  Ag11  1  0.33406600  0.50606400  0.43272800  1.0
  Ag  Ag12  1  0.21382200  0.03098100  0.07014600  1.0
  Ag  Ag13  1  0.15082700  0.87424600  0.92860300  1.0
  Ag  Ag14  1  0.32020000  0.93995800  0.56951300  1.0
  Ag  Ag15  1  0.84917300  0.12575400  0.07139700  1.0
  Ag  Ag16  1  0.84087200  0.42403900  0.08336400  1.0
  Ag  Ag17  1  0.67980000  0.06004200  0.43048700  1.0
  Ag  Ag18  1  0.78617800  0.96901900  0.92985400  1.0
  Ag  Ag19  1  0.98599400  0.96026100  0.42905000  1.0
  Ag  Ag20  1  0.56093200  0.56380100  0.08398800  1.0
  Ag  Ag21  1  0.43906800  0.43619900  0.91601200  1.0
  Ag  Ag22  1  0.63293400  0.34121400  0.44799100  1.0
  Ag  Ag23  1  0.42337000  0.19795200  0.83898900  1.0
  Ag  Ag24  1  0.66593400  0.49393600  0.56727200  1.0
  Ag  Ag25  1  0.88924600  0.68951400  0.35836100  1.0
  Ag  Ag26  1  0.01400600  0.03973900  0.57095000  1.0
  Ag  Ag27  1  0.36706600  0.65878600  0.55200900  1.0
  O  O28  1  0.59473500  0.75007000  0.61322500  1.0
  O  O29  1  0.62005000  0.20327800  0.11444900  1.0
  O  O30  1  0.72455000  0.82780800  0.37707400  1.0
  O  O31  1  0.35635300  0.64674600  0.12341400  1.0
  O  O32  1  0.83066900  0.73244700  0.76345400  1.0
  O  O33  1  0.88385800  0.79883100  0.89020300  1.0
  O  O34  1  0.18583300  0.21003200  0.87932100  1.0
  O  O35  1  0.27545000  0.17219200  0.62292600  1.0
  O  O36  1  0.64364700  0.35325400  0.87658600  1.0
  O  O37  1  0.40526500  0.24993000  0.38677500  1.0
  O  O38  1  0.43332600  0.10129300  0.25489700  1.0
  O  O39  1  0.16933100  0.26755300  0.23654600  1.0
  O  O40  1  0.11614200  0.20116900  0.10979700  1.0
  O  O41  1  0.81416700  0.78996800  0.12067900  1.0
  O  O42  1  0.17464100  0.82036300  0.37313700  1.0
  O  O43  1  0.82535900  0.17963700  0.62686300  1.0
  O  O44  1  0.18342100  0.66903600  0.73465200  1.0
  O  O45  1  0.56173800  0.18861400  0.74388400  1.0
  O  O46  1  0.93356100  0.42924000  0.38038700  1.0
  O  O47  1  0.11286800  0.54516200  0.23175800  1.0
  O  O48  1  0.88713200  0.45483800  0.76824200  1.0
  O  O49  1  0.37995000  0.79672200  0.88555100  1.0
  O  O50  1  0.06643900  0.57076000  0.61961300  1.0
  O  O51  1  0.81657900  0.33096400  0.26534800  1.0
  O  O52  1  0.43826200  0.81138600  0.25611600  1.0
  O  O53  1  0.56667400  0.89870700  0.74510300  1.0

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