Zr2SiH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201299 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Zr2SiH

MP-ID

mp-3201299

Elements

Sites

Density

5.8222

g/cm³

Volume

120.67

Å³

Cell a

5.4323

Cell b

5.4323

Cell c

5.4323

α Angle

104.81

β Angle

104.81

γ Angle

119.25

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.94	4.6867	1.3	(0,0,1)
18.94	4.6867	1.3	(1,-1,0)
26.90	3.3140	7.4	(1,-1,1)
32.60	2.7468	17.7	(1,1,-1)
34.38	2.6086	100.0	(2,-1,0)
37.97	2.3698	2.8	(1,1,-2)
37.97	2.3698	8.5	(2,0,-1)
38.41	2.3434	4.5	(0,0,2)
42.76	2.1148	18.1	(2,0,-2)
43.16	2.0960	19.9	(1,-1,2)
55.12	1.6663	2.2	(2,0,-3)
55.12	1.6663	3.7	(2,0,1)
55.45	1.6570	1.8	(2,-2,2)
59.14	1.5622	6.3	(0,0,3)
59.32	1.5579	2.5	(2,1,-3)
59.32	1.5579	17.3	(1,2,-3)
59.96	1.5428	6.2	(2,-1,-3)
59.96	1.5428	10.3	(3,-2,1)
62.69	1.4821	2.6	(1,-1,3)
65.82	1.4188	4.9	(3,-1,-3)
65.82	1.4188	1.6	(3,-1,1)
68.29	1.3734	3.7	(2,2,-2)
69.18	1.3580	10.5	(1,1,-4)
69.18	1.3580	3.5	(2,-4,1)

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Energy Properties

Formation Energy/atom

-0.84330

eV/atom

Energy/atom

-15.27542

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2754

eV/atom

Volume/atom

15.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Zr · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3961

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3753

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (1)

aaahadqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201299

Reference Citation

The crystal structure and related material properties of Zr2SiH were obtained from the Materials Project database (MP-ID: mp-3201299, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Zr2SiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43231032
_cell_length_b   5.43231020
_cell_length_c   5.43231069
_cell_angle_alpha   104.81342022
_cell_angle_beta   104.81342716
_cell_angle_gamma   119.25225011
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiH
_chemical_formula_sum   'Zr4 Si2 H2'
_cell_volume   120.66733577
_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
  Zr  Zr0  1  0.16337474  0.66337474  0.82674948  1.0
  Zr  Zr1  1  0.83662526  0.33662526  0.17325052  1.0
  Zr  Zr2  1  0.33662526  0.16337474  0.50000000  1.0
  Zr  Zr3  1  0.66337474  0.83662526  0.50000000  1.0
  Si  Si4  1  0.25000000  0.25000000  0.00000000  1.0
  Si  Si5  1  0.75000000  0.75000000  0.00000000  1.0
  H  H6  1  0.75000000  0.25000000  0.50000000  1.0
  H  H7  1  0.25000000  0.75000000  0.50000000  1.0

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