TbY3(Si5Os3)2

High-Entropy Materials HEA

MP-ID: mp-3296546 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TbY3(Si5Os3)2

MP-ID

mp-3296546

Elements

Sites

Density

9.2782

g/cm³

Volume

330.72

Å³

Cell a

8.0974

Cell b

8.1011

Cell c

5.7875

α Angle

70.61

β Angle

70.58

γ Angle

94.01

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
11.83	7.4829	2.6	(0,1,0)
11.83	7.4779	3.4	(1,0,0)
14.95	5.9241	10.7	(1,-1,0)
17.06	5.1971	6.6	(1,0,1)
17.06	5.1961	1.4	(0,1,1)
17.55	5.0540	1.3	(0,0,1)
18.22	4.8702	1.2	(1,1,1)
18.40	4.8230	23.5	(1,1,0)
23.13	3.8460	4.1	(1,-1,1)
23.14	3.8438	4.1	(1,-1,-1)
23.78	3.7415	12.7	(0,2,0)
23.80	3.7390	14.5	(2,0,0)
24.35	3.6558	100.0	(1,-2,0)
24.36	3.6541	84.1	(2,-1,0)
24.70	3.6042	26.3	(0,1,-1)
24.71	3.6028	38.6	(1,0,-1)
25.67	3.4707	13.2	(1,2,1)
25.67	3.4700	21.5	(2,1,1)
27.35	3.2609	1.6	(1,-2,-1)
28.76	3.1036	17.3	(1,2,0)
28.77	3.1026	25.0	(2,1,0)
30.17	2.9620	37.5	(2,-2,0)
30.93	2.8912	36.5	(1,1,2)
32.77	2.7328	4.8	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.79204

eV/atom

Energy/atom

-25.68285

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6829

eV/atom

Volume/atom

16.54

Å³

c/a Ratio

0.7147

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

0.9538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.336%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3545

smaller = more stable mixing

VEC

5.300

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)

aaahfoog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296546

Reference Citation

The crystal structure and related material properties of TbY3(Si5Os3)2 were obtained from the Materials Project database (MP-ID: mp-3296546, 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_TbY3(Si5Os3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09742997
_cell_length_b   8.10110732
_cell_length_c   5.78750479
_cell_angle_alpha   70.61072053
_cell_angle_beta   70.57696152
_cell_angle_gamma   94.01371999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbY3(Si5Os3)2
_chemical_formula_sum   'Tb1 Y3 Si10 Os6'
_cell_volume   330.72013558
_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
  Tb  Tb0  1  0.60143832  0.86843828  0.25423448  1.0
  Y  Y1  1  0.86807514  0.60227782  0.75348138  1.0
  Y  Y2  1  0.39835883  0.13184403  0.74591342  1.0
  Y  Y3  1  0.13193369  0.39762658  0.24657508  1.0
  Si  Si4  1  0.06593887  0.26058900  0.83428074  1.0
  Si  Si5  1  0.73848126  0.93418962  0.66632338  1.0
  Si  Si6  1  0.93399520  0.73931156  0.16576582  1.0
  Si  Si7  1  0.26160722  0.06578674  0.33365016  1.0
  Si  Si8  1  0.20806325  0.79289420  0.74819571  1.0
  Si  Si9  1  0.79217843  0.20727540  0.25126225  1.0
  Si  Si10  1  0.51255462  0.48785841  0.74931667  1.0
  Si  Si11  1  0.48739499  0.51209174  0.25083563  1.0
  Si  Si12  1  0.77284457  0.22686815  0.74941277  1.0
  Si  Si13  1  0.22718227  0.77320180  0.25059685  1.0
  Os  Os14  1  0.25502261  0.54209996  0.63238448  1.0
  Os  Os15  1  0.45656702  0.74416652  0.86902870  1.0
  Os  Os16  1  0.74495810  0.45768528  0.36763252  1.0
  Os  Os17  1  0.54336244  0.25595666  0.13101454  1.0
  Os  Os18  1  0.00331803  0.99654155  0.74999590  1.0
  Os  Os19  1  0.99672812  0.00329770  0.25009953  1.0

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