CaZr7(Si4W3)4

High-Entropy Materials HEA

MP-ID: mp-3292922 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CaZr7(Si4W3)4

MP-ID

mp-3292922

Elements

Sites

Density

9.7910

g/cm³

Volume

565.46

Å³

Cell a

6.6072

Cell b

6.7705

Cell c

12.6405

α Angle

89.87

β Angle

90.03

γ Angle

89.94

Space Group

Point Group

Crystal System

Triclinic

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
6.99	12.6404	6.9	(0,0,1)
13.08	6.7705	2.2	(0,1,0)
13.40	6.6072	1.7	(1,0,0)
14.01	6.3202	72.5	(0,0,2)
14.83	5.9741	83.9	(0,1,1)
14.86	5.9625	68.0	(0,1,-1)
15.13	5.8544	1.3	(1,0,1)
18.76	4.7313	35.5	(1,1,0)
18.78	4.7261	33.9	(1,-1,0)
20.03	4.4329	3.7	(1,1,1)
20.05	4.4297	1.4	(1,-1,-1)
20.05	4.4292	2.5	(1,1,-1)
20.07	4.4239	3.0	(1,-1,1)
23.47	3.7899	9.9	(1,1,2)
23.48	3.7885	9.3	(1,-1,-2)
23.50	3.7852	13.6	(1,1,-2)
23.53	3.7813	13.6	(1,-1,2)
24.86	3.5811	11.7	(0,1,3)
24.92	3.5736	13.2	(0,1,-3)
26.33	3.3852	1.8	(0,2,0)
26.99	3.3036	18.2	(2,0,0)
27.91	3.1966	1.4	(2,0,-1)
27.92	3.1959	2.9	(2,0,1)
28.24	3.1601	49.0	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.53361

eV/atom

Energy/atom

-26.17474

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.1747

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

1.9131

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.5806

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.404%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3948

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.766

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292922

Reference Citation

The crystal structure and related material properties of CaZr7(Si4W3)4 were obtained from the Materials Project database (MP-ID: mp-3292922, 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_CaZr7(Si4W3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60722304
_cell_length_b   6.77049245
_cell_length_c   12.64047046
_cell_angle_alpha   89.86567659
_cell_angle_beta   90.02733656
_cell_angle_gamma   89.93708908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr7(Si4W3)4
_chemical_formula_sum   'Ca1 Zr7 Si16 W12'
_cell_volume   565.45878907
_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
  Ca  Ca0  1  0.99723594  0.83447676  0.58902341  1.0
  Zr  Zr1  1  0.49944939  0.66860154  0.59267763  1.0
  Zr  Zr2  1  0.99385455  0.83053150  0.90836343  1.0
  Zr  Zr3  1  0.50588745  0.32939809  0.09279105  1.0
  Zr  Zr4  1  0.00618994  0.17327863  0.40260877  1.0
  Zr  Zr5  1  0.50630803  0.33176777  0.40577045  1.0
  Zr  Zr6  1  0.00606929  0.16740921  0.09365416  1.0
  Zr  Zr7  1  0.49262625  0.66859581  0.90940813  1.0
  Si  Si8  1  0.66454963  0.96071461  0.45532805  1.0
  Si  Si9  1  0.16537642  0.54129156  0.04420400  1.0
  Si  Si10  1  0.33256528  0.04149483  0.95794947  1.0
  Si  Si11  1  0.83593639  0.45733359  0.54272224  1.0
  Si  Si12  1  0.33842481  0.04260097  0.54198292  1.0
  Si  Si13  1  0.83414114  0.45792569  0.95815945  1.0
  Si  Si14  1  0.66539084  0.95797151  0.04334761  1.0
  Si  Si15  1  0.16572130  0.53899680  0.45474344  1.0
  Si  Si16  1  0.46487063  0.37888336  0.75115346  1.0
  Si  Si17  1  0.96481619  0.12411882  0.75162695  1.0
  Si  Si18  1  0.53286189  0.61983539  0.24877462  1.0
  Si  Si19  1  0.03403479  0.87660110  0.25168469  1.0
  Si  Si20  1  0.69998670  0.86126224  0.75019614  1.0
  Si  Si21  1  0.20079707  0.64027398  0.75032333  1.0
  Si  Si22  1  0.29937593  0.13662994  0.24924910  1.0
  Si  Si23  1  0.79737356  0.36178095  0.24868706  1.0
  W  W24  1  0.66401941  0.16955149  0.62450044  1.0
  W  W25  1  0.16987332  0.33820799  0.87761910  1.0
  W  W26  1  0.33055111  0.83541726  0.12368688  1.0
  W  W27  1  0.82630843  0.66035651  0.37423946  1.0
  W  W28  1  0.33488542  0.83546578  0.37491020  1.0
  W  W29  1  0.83174405  0.66438221  0.12365028  1.0
  W  W30  1  0.66626955  0.16435841  0.87736385  1.0
  W  W31  1  0.16936577  0.33440861  0.62419041  1.0
  W  W32  1  0.83483629  0.50348173  0.75282020  1.0
  W  W33  1  0.33632999  0.99600128  0.75264221  1.0
  W  W34  1  0.16525811  0.48839289  0.25058328  1.0
  W  W35  1  0.66671514  0.00820219  0.24936111  1.0

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