ZrSi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-893 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ZrSi

MP-ID

mp-893

Elements

Sites

Density

5.6079

g/cm³

Volume

141.31

Å³

Cell a

3.7927

Cell b

5.3171

Cell c

7.0073

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
20.97	4.2358	5.6	(0,1,1)
25.42	3.5037	12.6	(0,0,2)
28.92	3.0877	39.1	(1,1,0)
30.56	2.9256	31.0	(0,1,2)
31.67	2.8256	93.8	(1,1,1)
34.86	2.5736	100.0	(1,0,2)
36.14	2.4857	91.9	(0,2,1)
38.88	2.3165	59.8	(1,1,2)
42.26	2.1385	43.5	(0,1,3)
43.53	2.0790	62.6	(1,2,1)
47.97	1.8964	36.1	(2,0,0)
48.89	1.8628	5.3	(1,1,3)
52.90	1.7308	1.1	(2,1,1)
55.07	1.6678	3.0	(2,0,2)
55.21	1.6639	21.1	(0,1,4)
57.39	1.6057	7.5	(1,3,0)
57.90	1.5925	28.9	(1,2,3)
57.95	1.5913	9.7	(2,1,2)
57.99	1.5904	11.2	(1,0,4)
58.35	1.5815	5.7	(0,3,2)
59.02	1.5651	13.9	(1,3,1)
60.79	1.5237	4.3	(1,1,4)
61.50	1.5077	37.3	(2,2,1)
63.76	1.4597	11.1	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.98316

eV/atom

Energy/atom

-16.74494

eV/atom

Energy above Hull

0.0009

eV/atom

Uncorrected Energy

-16.7449

eV/atom

Volume/atom

17.66

Å³

c/a Ratio

1.8476

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

141.728

GPa

G_VRH

92.826

GPa

Young's Modulus E

228.575

GPa

Poisson Ratio ν

0.231

Pugh Ratio K/G

1.527

Vickers Hardness Est.

14.262

GPa

Ductility

Ductile

Anisotropy

0.389

Lame λ

79.844

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3890

Homogeneous Poisson ν

0.2310

Debye Temperature

515.1

Sound Velocity

4,507.0

m/s

Homogeneity

0.2310

Related Tasks

Related computation task IDs (5)

aaadmjns aaadsqdw aaaelfcp aaaeutdz aaafxhde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-893

Reference Citation

The crystal structure and related material properties of ZrSi were obtained from the Materials Project database (MP-ID: mp-893, 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_ZrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79273916
_cell_length_b   5.31712717
_cell_length_c   7.00730357
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi
_chemical_formula_sum   'Zr4 Si4'
_cell_volume   141.31262233
_cell_formula_units_Z   4
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  0.25000000  0.12455523  0.17523432  1.0
  Zr  Zr1  1  0.75000000  0.87544477  0.82476568  1.0
  Zr  Zr2  1  0.75000000  0.62455523  0.32476568  1.0
  Zr  Zr3  1  0.25000000  0.37544477  0.67523432  1.0
  Si  Si4  1  0.25000000  0.63694113  0.04269496  1.0
  Si  Si5  1  0.75000000  0.36305887  0.95730504  1.0
  Si  Si6  1  0.75000000  0.13694113  0.45730504  1.0
  Si  Si7  1  0.25000000  0.86305887  0.54269496  1.0

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