Ho3Hf13(Si4Mo)4

High-Entropy Materials HEA

MP-ID: mp-3295151 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ho3Hf13(Si4Mo)4

MP-ID

mp-3295151

Elements

Sites

Density

9.7073

g/cm³

Volume

624.08

Å³

Cell a

6.9902

Cell b

6.9974

Cell c

12.7589

α Angle

89.98

β Angle

89.96

γ Angle

89.99

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
12.66	6.9902	1.3	(1,0,0)
17.94	4.9457	3.2	(1,1,0)
17.94	4.9451	3.1	(1,-1,0)
22.74	3.9100	1.8	(1,1,2)
22.75	3.9089	2.3	(1,-1,2)
22.76	3.9078	2.1	(1,-1,-2)
22.76	3.9073	2.3	(1,1,-2)
24.49	3.6348	4.9	(0,1,3)
24.49	3.6345	6.0	(1,0,3)
24.50	3.6338	5.3	(0,1,-3)
24.51	3.6322	5.0	(1,0,-3)
25.46	3.4987	23.0	(0,2,0)
25.49	3.4951	21.4	(2,0,0)
26.41	3.3744	36.1	(0,2,1)
26.42	3.3739	35.6	(0,2,-1)
26.44	3.3715	36.0	(2,0,1)
26.45	3.3703	36.2	(2,0,-1)
27.65	3.2258	37.1	(1,1,3)
27.66	3.2249	35.6	(1,-1,3)
27.67	3.2240	37.3	(1,-1,-3)
27.67	3.2235	34.0	(1,1,-3)
29.11	3.0680	47.6	(0,2,2)
29.11	3.0672	45.7	(0,2,-2)
29.12	3.0662	47.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.83340

eV/atom

Energy/atom

-26.67453

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6745

eV/atom

Volume/atom

17.34

Å³

c/a Ratio

1.8253

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

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 · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1794

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8059

J/mol·K

Ω Parameter

0.4445

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.503%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3400

smaller = more stable mixing

VEC

4.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.794

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8508

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295151

Reference Citation

The crystal structure and related material properties of Ho3Hf13(Si4Mo)4 were obtained from the Materials Project database (MP-ID: mp-3295151, 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_Ho3Hf13(Si4Mo)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99021053
_cell_length_b   6.99738631
_cell_length_c   12.75888825
_cell_angle_alpha   89.98219927
_cell_angle_beta   89.95864736
_cell_angle_gamma   89.99311984
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Hf13(Si4Mo)4
_chemical_formula_sum   'Ho3 Hf13 Si16 Mo4'
_cell_volume   624.07789933
_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
  Ho  Ho0  1  0.49669585  0.15546801  0.53286378  1.0
  Ho  Ho1  1  0.50318193  0.84368784  0.03174891  1.0
  Ho  Ho2  1  0.65705417  0.00286783  0.28300849  1.0
  Hf  Hf3  1  0.34360642  0.99773621  0.78151352  1.0
  Hf  Hf4  1  0.84731795  0.49981700  0.96663399  1.0
  Hf  Hf5  1  0.15378147  0.50156404  0.46972419  1.0
  Hf  Hf6  1  0.00123985  0.65548578  0.71934761  1.0
  Hf  Hf7  1  0.00129739  0.34730362  0.21818074  1.0
  Hf  Hf8  1  0.49270358  0.35652091  0.12447039  1.0
  Hf  Hf9  1  0.50507311  0.64314211  0.62752910  1.0
  Hf  Hf10  1  0.85681582  0.00661104  0.87483407  1.0
  Hf  Hf11  1  0.14355281  0.99210604  0.37675640  1.0
  Hf  Hf12  1  0.64509168  0.50273864  0.37428860  1.0
  Hf  Hf13  1  0.35454621  0.49754351  0.87272762  1.0
  Hf  Hf14  1  0.00369435  0.85514754  0.12245184  1.0
  Hf  Hf15  1  0.99731055  0.14231741  0.62553967  1.0
  Si  Si16  1  0.80044791  0.15115260  0.06926785  1.0
  Si  Si17  1  0.20166857  0.85084867  0.57312228  1.0
  Si  Si18  1  0.64819213  0.70269907  0.82120939  1.0
  Si  Si19  1  0.34906522  0.30070771  0.32023931  1.0
  Si  Si20  1  0.86489760  0.21286021  0.42914615  1.0
  Si  Si21  1  0.14069687  0.79357992  0.92528862  1.0
  Si  Si22  1  0.71207946  0.63581400  0.17888695  1.0
  Si  Si23  1  0.28995291  0.35874104  0.67977478  1.0
  Si  Si24  1  0.54983948  0.20354807  0.93176700  1.0
  Si  Si25  1  0.44601369  0.79266649  0.43504422  1.0
  Si  Si26  1  0.70061243  0.94777144  0.68562221  1.0
  Si  Si27  1  0.29341730  0.05417609  0.18432537  1.0
  Si  Si28  1  0.80455528  0.45328254  0.56703266  1.0
  Si  Si29  1  0.19588067  0.54785940  0.06476504  1.0
  Si  Si30  1  0.95348386  0.69565102  0.31593190  1.0
  Si  Si31  1  0.04835106  0.30289867  0.81560608  1.0
  Mo  Mo32  1  0.67777149  0.32699769  0.75038686  1.0
  Mo  Mo33  1  0.31920123  0.66980920  0.25052454  1.0
  Mo  Mo34  1  0.82871910  0.81941456  0.50197606  1.0
  Mo  Mo35  1  0.17219059  0.17946507  0.99846281  1.0

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