TbHo3(Si5Os3)2

High-Entropy Materials HEA

MP-ID: mp-3294806 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TbHo3(Si5Os3)2

MP-ID

mp-3294806

Elements

Sites

Density

10.4862

g/cm³

Volume

328.74

Å³

Cell a

8.0887

Cell b

8.0846

Cell c

5.7706

α Angle

70.62

β Angle

70.62

γ Angle

94.10

Space Group

Point Group

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
14.97	5.9189	6.1	(1,-1,0)
17.11	5.1838	2.2	(1,0,1)
17.11	5.1831	1.8	(0,1,1)
18.44	4.8124	2.1	(1,1,0)
23.69	3.7555	5.6	(2,0,1)
23.70	3.7541	5.6	(0,2,1)
23.82	3.7348	15.1	(2,0,0)
23.84	3.7330	14.8	(0,2,0)
24.38	3.6516	94.7	(2,-1,0)
24.38	3.6504	96.2	(1,-2,0)
24.76	3.5951	29.6	(1,0,-1)
24.77	3.5946	29.1	(0,1,-1)
25.73	3.4629	13.4	(2,1,1)
25.73	3.4619	13.3	(1,2,1)
28.83	3.0969	24.8	(2,1,0)
28.84	3.0962	23.9	(1,2,0)
30.20	2.9594	63.9	(2,-2,0)
31.02	2.8828	62.3	(1,1,2)
32.84	2.7274	2.3	(2,-1,-1)
32.85	2.7266	2.3	(1,-2,1)
32.94	2.7192	17.0	(1,0,2)
32.94	2.7192	17.7	(0,1,2)
33.69	2.6607	43.7	(2,1,2)
33.69	2.6603	42.7	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.79204

eV/atom

Energy/atom

-27.56802

eV/atom

Energy above Hull

0.0022

eV/atom

Uncorrected Energy

-27.5680

eV/atom

Volume/atom

16.44

Å³

c/a Ratio

0.7134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

11.4208

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.367%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3518

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.810

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8239

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294806

Reference Citation

The crystal structure and related material properties of TbHo3(Si5Os3)2 were obtained from the Materials Project database (MP-ID: mp-3294806, 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_TbHo3(Si5Os3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08867572
_cell_length_b   8.08464426
_cell_length_c   5.77061393
_cell_angle_alpha   70.61877261
_cell_angle_beta   70.61644528
_cell_angle_gamma   94.09641473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbHo3(Si5Os3)2
_chemical_formula_sum   'Tb1 Ho3 Si10 Os6'
_cell_volume   328.73670957
_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  0.86821003  0.60151347  0.75403355  1.0
  Ho  Ho1  1  0.39858001  0.13150954  0.74622007  1.0
  Ho  Ho2  1  0.13154394  0.39869059  0.24611891  1.0
  Ho  Ho3  1  0.60161198  0.86813800  0.25392132  1.0
  Si  Si4  1  0.06715107  0.26141840  0.83349891  1.0
  Si  Si5  1  0.73860267  0.93415459  0.66619532  1.0
  Si  Si6  1  0.93343725  0.73874851  0.16616307  1.0
  Si  Si7  1  0.26090759  0.06674215  0.33368926  1.0
  Si  Si8  1  0.20752135  0.79319893  0.75024421  1.0
  Si  Si9  1  0.79302035  0.20731776  0.24917555  1.0
  Si  Si10  1  0.51159810  0.48709433  0.75079114  1.0
  Si  Si11  1  0.48746656  0.51209658  0.24988654  1.0
  Si  Si12  1  0.77354713  0.22587674  0.75037822  1.0
  Si  Si13  1  0.22674428  0.77360155  0.24935177  1.0
  Os  Os14  1  0.25569698  0.54338324  0.63136902  1.0
  Os  Os15  1  0.45711424  0.74509605  0.86807261  1.0
  Os  Os16  1  0.74449543  0.45634639  0.36912258  1.0
  Os  Os17  1  0.54265174  0.25441599  0.13206079  1.0
  Os  Os18  1  0.00332836  0.99725943  0.74980671  1.0
  Os  Os19  1  0.99676894  0.00339876  0.24989944  1.0

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