Zr24SiAs7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292752 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zr24SiAs7

MP-ID

mp-3292752

Elements

Sites

Density

6.8511

g/cm³

Volume

664.57

Å³

Cell a

11.0167

Cell b

11.0321

Cell c

5.4680

α Angle

89.92

β Angle

90.07

γ Angle

90.02

Space Group

Point Group

Crystal System

Triclinic

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
8.01	11.0321	2.9	(0,1,0)
8.03	11.0167	2.7	(1,0,0)
11.35	7.7967	3.8	(1,-1,0)
11.35	7.7942	2.0	(1,1,0)
19.82	4.4805	1.1	(1,-1,-1)
22.89	3.8859	1.4	(0,2,1)
22.93	3.8784	1.4	(2,0,1)
24.28	3.6658	1.6	(1,-2,-1)
24.31	3.6613	3.8	(2,1,-1)
24.31	3.6610	1.4	(1,2,-1)
24.32	3.6597	1.6	(2,1,1)
24.32	3.6596	2.7	(1,-2,1)
24.33	3.6581	1.6	(2,-1,1)
25.53	3.4885	4.6	(1,-3,0)
25.57	3.4840	2.0	(3,1,0)
29.25	3.0534	8.4	(0,3,1)
29.28	3.0502	5.7	(3,0,-1)
29.29	3.0496	4.8	(0,3,-1)
29.31	3.0469	9.0	(3,0,1)
30.37	2.9431	15.0	(1,-3,-1)
30.38	2.9418	2.8	(1,3,1)
30.40	2.9406	1.3	(3,-1,-1)
30.41	2.9394	2.6	(1,3,-1)
30.41	2.9391	14.3	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.81316

eV/atom

Energy/atom

-21.36696

eV/atom

Energy above Hull

0.0006

eV/atom

Uncorrected Energy

-21.3670

eV/atom

Volume/atom

20.77

Å³

c/a Ratio

0.4963

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0230

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.031

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6565

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4584

J/mol·K

Ω Parameter

1.6904

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.023%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3559

smaller = more stable mixing

VEC

3.781

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.094

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5976

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.785

Family

Zr-based Alloy

Matrix Element

Zr · 0.750

Related Tasks

Related computation task IDs (1)

aaahfiyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292752

Reference Citation

The crystal structure and related material properties of Zr24SiAs7 were obtained from the Materials Project database (MP-ID: mp-3292752, 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_Zr24SiAs7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.01673357
_cell_length_b   11.03212200
_cell_length_c   5.46802741
_cell_angle_alpha   89.92393531
_cell_angle_beta   90.06599855
_cell_angle_gamma   90.01822742
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr24SiAs7
_chemical_formula_sum   'Zr24 Si1 As7'
_cell_volume   664.57177514
_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
  Zr  Zr0  1  0.91781495  0.60727708  0.54122253  1.0
  Zr  Zr1  1  0.08327116  0.39382307  0.53627756  1.0
  Zr  Zr2  1  0.89390093  0.41680612  0.03632393  1.0
  Zr  Zr3  1  0.10560598  0.58435633  0.03170764  1.0
  Zr  Zr4  1  0.58283384  0.89433154  0.96357214  1.0
  Zr  Zr5  1  0.41684001  0.10597234  0.96398782  1.0
  Zr  Zr6  1  0.60598712  0.08322491  0.46387280  1.0
  Zr  Zr7  1  0.39380047  0.91668068  0.46362352  1.0
  Zr  Zr8  1  0.86182477  0.97228657  0.71820301  1.0
  Zr  Zr9  1  0.13891683  0.02507504  0.71690307  1.0
  Zr  Zr10  1  0.52672437  0.36058391  0.21677815  1.0
  Zr  Zr11  1  0.47303365  0.63932247  0.21685571  1.0
  Zr  Zr12  1  0.63923298  0.52621005  0.78396026  1.0
  Zr  Zr13  1  0.36077433  0.47305015  0.78288855  1.0
  Zr  Zr14  1  0.97352499  0.13975159  0.28363248  1.0
  Zr  Zr15  1  0.02713838  0.85970142  0.28120646  1.0
  Zr  Zr16  1  0.81940862  0.71572679  0.00891090  1.0
  Zr  Zr17  1  0.18150797  0.28465053  0.01119206  1.0
  Zr  Zr18  1  0.78491602  0.31909645  0.51149805  1.0
  Zr  Zr19  1  0.21344259  0.68093701  0.51284232  1.0
  Zr  Zr20  1  0.68139926  0.78476841  0.48922673  1.0
  Zr  Zr21  1  0.31858203  0.21501186  0.48909765  1.0
  Zr  Zr22  1  0.71529461  0.18109764  0.98885095  1.0
  Zr  Zr23  1  0.28363464  0.81904135  0.98716874  1.0
  Si  Si24  1  0.04074063  0.79510426  0.78783604  1.0
  As  As25  1  0.79441496  0.95968366  0.21186887  1.0
  As  As26  1  0.20556051  0.04024861  0.21151602  1.0
  As  As27  1  0.54009821  0.29416247  0.71142522  1.0
  As  As28  1  0.45968541  0.70569961  0.71159285  1.0
  As  As29  1  0.70609748  0.54081008  0.28927163  1.0
  As  As30  1  0.29407524  0.45996786  0.28777091  1.0
  As  As31  1  0.95991702  0.20554112  0.78891445  1.0

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