Ca3Zr17O37

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674516 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ca3Zr17O37

MP-ID

mp-674516

Elements

Sites

Density

5.3776

g/cm³

Volume

698.80

Å³

Cell a

3.6486

Cell b

3.6485

Cell c

73.8209

α Angle

60.38

β Angle

60.38

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

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
1.46	60.6174	100.0	(0,0,1)
2.92	30.3087	16.9	(0,0,2)
4.37	20.2058	3.0	(0,0,3)
29.47	3.0309	12.8	(0,0,20)
29.94	2.9847	12.5	(1,1,20)
29.94	2.9846	12.5	(1,0,0)
29.94	2.9845	12.5	(0,1,0)
34.57	2.5946	3.6	(1,0,20)
34.57	2.5946	3.6	(1,1,0)
34.57	2.5946	3.6	(0,1,20)
49.39	1.8453	4.7	(1,1,40)
49.39	1.8452	4.7	(1,0,-20)
49.39	1.8452	4.7	(0,1,-20)
50.00	1.8243	5.0	(2,1,20)
50.00	1.8242	5.0	(1,2,20)
50.00	1.8242	5.0	(1,-1,0)
58.57	1.5761	1.7	(1,0,40)
58.57	1.5761	1.7	(0,1,40)
58.57	1.5761	1.7	(1,1,-20)
59.11	1.5630	1.7	(2,1,40)
59.11	1.5630	1.7	(1,2,40)
59.11	1.5630	1.7	(2,1,0)
59.11	1.5630	1.7	(1,2,0)
59.11	1.5630	1.7	(1,-1,20)

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Energy Properties

Formation Energy/atom

-3.63443

eV/atom

Energy/atom

-9.50113

eV/atom

Energy above Hull

0.1414

eV/atom

Uncorrected Energy

-9.0552

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

20.2329

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.649

Element Family

Metalloid-Nonmetal

Solute Fraction

0.351

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

5.8082

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.535%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0330

smaller = more stable mixing

VEC

3.895

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.831

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.549

Family

O-rich Multi-Component

Matrix Element

O · 0.649

Related Tasks

Related computation task IDs (1)

aaaeelir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674516

Reference Citation

The crystal structure and related material properties of Ca3Zr17O37 were obtained from the Materials Project database (MP-ID: mp-674516, 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_Ca3Zr17O37
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64856036
_cell_length_b   3.64848086
_cell_length_c   73.82089985
_cell_angle_alpha   60.37868298
_cell_angle_beta   60.37836996
_cell_angle_gamma   59.99788725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Zr17O37
_chemical_formula_sum   'Ca3 Zr17 O37'
_cell_volume   698.79882292
_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  0.00863000  0.00864500  0.04870700  1.0
  Ca  Ca1  1  0.01268500  0.01267900  0.09809900  1.0
  Ca  Ca2  1  0.02723400  0.02716800  0.94592100  1.0
  Zr  Zr3  1  0.00184100  0.00147200  0.99974800  1.0
  Zr  Zr4  1  0.97884300  0.97870200  0.15318400  1.0
  Zr  Zr5  1  0.98515600  0.98530800  0.20221600  1.0
  Zr  Zr6  1  0.98743500  0.98746600  0.25188200  1.0
  Zr  Zr7  1  0.98849500  0.98850400  0.30172400  1.0
  Zr  Zr8  1  0.98855000  0.98856400  0.35171600  1.0
  Zr  Zr9  1  0.98884500  0.98886100  0.40167200  1.0
  Zr  Zr10  1  0.98922200  0.98925400  0.45161300  1.0
  Zr  Zr11  1  0.98963500  0.98968200  0.50155000  1.0
  Zr  Zr12  1  0.98988800  0.98989800  0.55151500  1.0
  Zr  Zr13  1  0.99020000  0.99017900  0.60147100  1.0
  Zr  Zr14  1  0.99008800  0.99006600  0.65148900  1.0
  Zr  Zr15  1  0.99041800  0.99041500  0.70143700  1.0
  Zr  Zr16  1  0.99101800  0.99101800  0.75134700  1.0
  Zr  Zr17  1  0.99365300  0.99361700  0.80095400  1.0
  Zr  Zr18  1  0.99887400  0.99877400  0.85017700  1.0
  Zr  Zr19  1  0.00157600  0.00152100  0.89976800  1.0
  O  O20  1  0.74893400  0.74893500  0.03766400  1.0
  O  O21  1  0.75715000  0.75714900  0.08643000  1.0
  O  O22  1  0.25079300  0.25076100  0.16238300  1.0
  O  O23  1  0.25417300  0.25422100  0.21187000  1.0
  O  O24  1  0.76023700  0.76033700  0.13596000  1.0
  O  O25  1  0.25347200  0.25347900  0.26197800  1.0
  O  O26  1  0.75060400  0.75046200  0.18742100  1.0
  O  O27  1  0.75183700  0.75183800  0.23722500  1.0
  O  O28  1  0.25397400  0.25398200  0.31190300  1.0
  O  O29  1  0.25416200  0.25416700  0.36187500  1.0
  O  O30  1  0.75271700  0.75273100  0.28709100  1.0
  O  O31  1  0.75356200  0.75357200  0.33696500  1.0
  O  O32  1  0.25448900  0.25450200  0.41182500  1.0
  O  O33  1  0.75417500  0.75418500  0.38687300  1.0
  O  O34  1  0.25463400  0.25467800  0.46179900  1.0
  O  O35  1  0.25501300  0.25507300  0.51174100  1.0
  O  O36  1  0.75435400  0.75439100  0.43684300  1.0
  O  O37  1  0.75460300  0.75468100  0.48680200  1.0
  O  O38  1  0.25513300  0.25514600  0.56172700  1.0
  O  O39  1  0.75481300  0.75484300  0.53677400  1.0
  O  O40  1  0.25552000  0.25548900  0.61167300  1.0
  O  O41  1  0.75514800  0.75513800  0.58672800  1.0
  O  O42  1  0.25523900  0.25519900  0.66171600  1.0
  O  O43  1  0.75508600  0.75504300  0.63674000  1.0
  O  O44  1  0.25585300  0.25584000  0.71162200  1.0
  O  O45  1  0.25674000  0.25674300  0.76148800  1.0
  O  O46  1  0.75522800  0.75520600  0.68671700  1.0
  O  O47  1  0.75556800  0.75557800  0.73666400  1.0
  O  O48  1  0.26006200  0.26002100  0.81099300  1.0
  O  O49  1  0.75691200  0.75689900  0.78646400  1.0
  O  O50  1  0.26899400  0.26890700  0.85965700  1.0
  O  O51  1  0.28649400  0.28644000  0.90702900  1.0
  O  O52  1  0.76165100  0.76157200  0.83575900  1.0
  O  O53  1  0.20738400  0.20745700  0.96888700  1.0
  O  O54  1  0.76963200  0.76958200  0.88455700  1.0
  O  O55  1  0.77696300  0.77688800  0.93346400  1.0
  O  O56  1  0.64641000  0.64706900  0.00300200  1.0

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