YZrSb

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31438 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

YZrSb

MP-ID

mp-31438

Elements

Sites

Density

6.5818

g/cm³

Volume

152.33

Å³

Cell a

4.2781

Cell b

4.2781

Cell c

8.8556

α Angle

103.97

β Angle

103.97

γ Angle

90.00

Space Group

I4/mmm

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
10.63	8.3232	13.0	(0,0,1)
21.35	4.1616	8.9	(0,0,2)
21.45	4.1435	11.6	(1,0,0)
21.45	4.1433	11.5	(1,0,-1)
29.53	3.0251	22.5	(1,-1,0)
29.53	3.0250	22.5	(1,1,-1)
31.47	2.8431	69.7	(1,-1,1)
31.47	2.8431	34.7	(1,1,0)
31.47	2.8430	35.0	(1,1,-2)
32.27	2.7744	57.8	(0,0,3)
34.12	2.6275	36.5	(1,0,2)
34.13	2.6273	36.4	(1,0,-3)
36.73	2.4470	50.1	(1,1,1)
36.73	2.4469	100.0	(1,-1,2)
36.73	2.4468	49.9	(1,1,-3)
42.25	2.1390	55.5	(0,2,-1)
42.25	2.1390	55.5	(2,0,-1)
43.49	2.0808	9.0	(0,0,4)
43.54	2.0786	11.2	(1,0,3)
43.54	2.0785	11.2	(1,0,-4)
47.81	1.9025	2.2	(2,0,1)
47.81	1.9024	2.1	(2,0,-3)
47.86	1.9007	1.4	(2,-1,0)
47.86	1.9007	1.4	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.93403

eV/atom

Energy/atom

-23.85727

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8573

eV/atom

Volume/atom

25.39

Å³

c/a Ratio

2.0700

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

78.942

GPa

G_VRH

41.125

GPa

Young's Modulus E

105.121

GPa

Poisson Ratio ν

0.278

Pugh Ratio K/G

1.920

Vickers Hardness Est.

5.202

GPa

Ductility

Brittle

Anisotropy

0.835

Lame λ

51.525

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4501

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.868%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3681

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.677

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Y-rich Multi-Component

Matrix Element

Y · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8350

Homogeneous Poisson ν

0.2780

Debye Temperature

282.0

Sound Velocity

2,784.4

m/s

Homogeneity

0.2780

Related Tasks

Related computation task IDs (5)

aaadmong aaadsoyy aaaemtht aaaeurhh aaafyipl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31438

Reference Citation

The crystal structure and related material properties of YZrSb were obtained from the Materials Project database (MP-ID: mp-31438, 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_YZrSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27804863
_cell_length_b   4.27804911
_cell_length_c   8.85563168
_cell_angle_alpha   103.97349594
_cell_angle_beta   103.97349278
_cell_angle_gamma   90.00253309
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrSb
_chemical_formula_sum   'Y2 Zr2 Sb2'
_cell_volume   152.32946980
_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
  Y  Y0  1  0.32364949  0.32364949  0.64714976  1.0
  Y  Y1  1  0.67635051  0.67635051  0.35285024  1.0
  Zr  Zr2  1  0.50000000  0.00000000  0.00000000  1.0
  Zr  Zr3  1  -0.00000000  0.50000000  0.00000000  1.0
  Sb  Sb4  1  0.13262524  0.13262524  0.26565038  1.0
  Sb  Sb5  1  0.86737476  0.86737476  0.73434962  1.0

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