AcY3(Si5Os3)2

High-Entropy Materials HEA

MP-ID: mp-3294786 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

AcY3(Si5Os3)2

MP-ID

mp-3294786

Elements

Sites

Density

9.3489

g/cm³

Volume

340.31

Å³

Cell a

8.1679

Cell b

8.1814

Cell c

5.8478

α Angle

70.33

β Angle

70.73

γ Angle

93.84

Space Group

Point Group

Crystal System

Triclinic

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
11.72	7.5539	8.8	(1,0,0)
11.72	7.5478	7.2	(0,1,0)
14.84	5.9706	13.2	(1,-1,0)
16.86	5.2583	1.8	(0,1,1)
16.93	5.2383	11.4	(1,0,1)
17.37	5.1040	4.5	(0,0,1)
18.02	4.9237	3.0	(1,1,1)
18.20	4.8734	12.8	(1,1,0)
22.87	3.8886	1.5	(1,-1,-1)
22.98	3.8708	1.2	(1,-1,1)
23.56	3.7769	17.1	(2,0,0)
23.57	3.7739	11.7	(0,2,0)
24.14	3.6860	63.4	(2,-1,0)
24.16	3.6839	100.0	(1,-2,0)
24.44	3.6423	38.3	(1,0,-1)
24.49	3.6343	18.8	(0,1,-1)
25.37	3.5101	8.2	(1,2,1)
25.41	3.5054	23.3	(2,1,1)
27.04	3.2970	3.9	(1,-2,-1)
28.47	3.1356	29.1	(2,1,0)
28.48	3.1343	13.8	(1,2,0)
29.93	2.9853	39.8	(2,-2,0)
30.60	2.9214	38.0	(1,1,2)
30.94	2.8900	1.1	(1,1,-1)

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Energy Properties

Formation Energy/atom

-0.72662

eV/atom

Energy/atom

-27.48798

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.4880

eV/atom

Volume/atom

17.02

Å³

c/a Ratio

0.7160

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4956

J/mol·K

Ω Parameter

0.9471

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3545

smaller = more stable mixing

VEC

4.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.768

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8239

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294786

Reference Citation

The crystal structure and related material properties of AcY3(Si5Os3)2 were obtained from the Materials Project database (MP-ID: mp-3294786, 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_AcY3(Si5Os3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16791520
_cell_length_b   8.18135331
_cell_length_c   5.84779681
_cell_angle_alpha   70.32904614
_cell_angle_beta   70.72652865
_cell_angle_gamma   93.83769016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcY3(Si5Os3)2
_chemical_formula_sum   'Ac1 Y3 Si10 Os6'
_cell_volume   340.30892437
_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
  Ac  Ac0  1  0.60377489  0.86648821  0.25650431  1.0
  Y  Y1  1  0.86587984  0.60232196  0.75567360  1.0
  Y  Y2  1  0.39605769  0.13226225  0.74695937  1.0
  Y  Y3  1  0.13078838  0.40087175  0.24354661  1.0
  Si  Si4  1  0.06389610  0.26010657  0.83259385  1.0
  Si  Si5  1  0.74527547  0.93905536  0.66293984  1.0
  Si  Si6  1  0.94452361  0.73489540  0.16567351  1.0
  Si  Si7  1  0.25818106  0.07002372  0.33542654  1.0
  Si  Si8  1  0.20565272  0.78655166  0.75968614  1.0
  Si  Si9  1  0.79789245  0.21590233  0.24382182  1.0
  Si  Si10  1  0.50834474  0.48231088  0.75542091  1.0
  Si  Si11  1  0.48383248  0.50577486  0.25155236  1.0
  Si  Si12  1  0.77089862  0.23585544  0.74533045  1.0
  Si  Si13  1  0.22126897  0.76804159  0.24785856  1.0
  Os  Os14  1  0.25157976  0.54107924  0.63013319  1.0
  Os  Os15  1  0.46053301  0.74273211  0.86721467  1.0
  Os  Os16  1  0.74238224  0.45758998  0.36670959  1.0
  Os  Os17  1  0.54089932  0.25618210  0.13573886  1.0
  Os  Os18  1  0.00842461  0.99613914  0.74871083  1.0
  Os  Os19  1  0.99991604  0.00581547  0.24850499  1.0

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