Ho2Zr3Si4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296664 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Ho2Zr3Si4

MP-ID

mp-3296664

Elements

Sites

Density

6.6025

g/cm³

Volume

360.09

Å³

Cell a

7.3087

Cell b

7.0951

Cell c

7.2996

α Angle

72.04

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
17.62	5.0342	22.3	(1,0,-1)
17.62	5.0341	22.3	(1,0,1)
17.89	4.9586	2.0	(1,1,0)
17.89	4.9585	2.0	(1,-1,0)
19.50	4.5524	13.0	(1,-1,-1)
19.50	4.5523	13.0	(1,1,1)
24.30	3.6621	6.4	(1,1,-1)
24.31	3.6621	6.4	(1,-1,1)
24.36	3.6543	28.9	(2,0,0)
25.54	3.4872	39.2	(0,2,1)
25.66	3.4720	66.3	(0,0,2)
26.41	3.3748	8.4	(0,2,0)
27.58	3.2339	11.2	(2,0,-1)
27.58	3.2338	11.3	(2,0,1)
27.76	3.2136	38.0	(2,1,0)
27.76	3.2136	38.0	(2,-1,0)
27.83	3.2057	8.7	(1,-1,-2)
27.83	3.2056	8.7	(1,1,2)
28.36	3.1474	32.0	(1,-2,-1)
28.36	3.1473	32.0	(1,2,1)
28.46	3.1362	27.0	(1,0,-2)
28.46	3.1361	26.9	(1,0,2)
28.85	3.0947	21.7	(2,-1,-1)
28.85	3.0946	21.7	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.94185

eV/atom

Energy/atom

-19.73153

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7315

eV/atom

Volume/atom

20.00

Å³

c/a Ratio

0.9988

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.4223

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3053

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.519

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Si-rich Multi-Component

Matrix Element

Si · 0.444

Related Tasks

Related computation task IDs (1)

aaahfosu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296664

Reference Citation

The crystal structure and related material properties of Ho2Zr3Si4 were obtained from the Materials Project database (MP-ID: mp-3296664, 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_Ho2Zr3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30867935
_cell_length_b   7.09511884
_cell_length_c   7.29959977
_cell_angle_alpha   72.04314417
_cell_angle_beta   90.00200891
_cell_angle_gamma   90.00036381
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Zr3Si4
_chemical_formula_sum   'Ho4 Zr6 Si8'
_cell_volume   360.08918514
_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
  Ho  Ho0  1  0.67293935  0.92474034  0.69268523  1.0
  Ho  Ho1  1  0.32706065  0.07525966  0.30731477  1.0
  Ho  Ho2  1  0.17288739  0.57532032  0.30729107  1.0
  Ho  Ho3  1  0.82711261  0.42467968  0.69270893  1.0
  Zr  Zr4  1  0.68097596  0.74931913  0.24783137  1.0
  Zr  Zr5  1  0.31902404  0.25068087  0.75216863  1.0
  Zr  Zr6  1  0.18088565  0.75068420  0.75219551  1.0
  Zr  Zr7  1  0.81911435  0.24931580  0.24780449  1.0
  Zr  Zr8  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr9  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si10  1  0.96913442  0.87133607  0.41864226  1.0
  Si  Si11  1  0.03086558  0.12866393  0.58135774  1.0
  Si  Si12  1  0.46910985  0.62871140  0.58134728  1.0
  Si  Si13  1  0.53089015  0.37128860  0.41865272  1.0
  Si  Si14  1  0.87808212  0.62674706  0.99139709  1.0
  Si  Si15  1  0.12191788  0.37325294  0.00860291  1.0
  Si  Si16  1  0.37811275  0.87324321  0.00862545  1.0
  Si  Si17  1  0.62188725  0.12675679  0.99137455  1.0

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