Ca2Nb2WO8

High-Entropy Materials HEA

MP-ID: mp-1044156 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca2Nb2WO8

MP-ID

mp-1044156

Elements

Sites

Density

5.6232

g/cm³

Volume

341.26

Å³

Cell a

5.6272

Cell b

6.3311

Cell c

10.0838

α Angle

108.02

β Angle

92.36

γ Angle

90.39

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
9.23	9.5790	100.0	(0,0,1)
14.72	6.0192	2.3	(0,1,0)
14.76	6.0032	2.2	(0,1,-1)
19.70	4.5060	36.4	(0,1,1)
19.79	4.4860	36.9	(0,1,-2)
21.75	4.0869	1.9	(1,-1,1)
21.86	4.0666	2.5	(1,1,0)
24.86	3.5809	20.8	(1,-1,-1)
25.06	3.5540	19.2	(1,1,-2)
25.74	3.4605	18.7	(1,-1,2)
25.79	3.4542	19.3	(1,1,1)
27.15	3.2845	35.9	(0,1,2)
27.26	3.2715	38.5	(0,1,-3)
27.94	3.1930	7.0	(0,0,3)
28.19	3.1654	6.1	(0,2,-1)
30.94	2.8899	39.5	(1,-1,-2)
31.14	2.8722	37.1	(1,1,-3)
31.84	2.8106	58.9	(2,0,0)
32.14	2.7849	32.7	(1,-1,3)
32.14	2.7848	34.2	(1,1,2)
32.37	2.7661	43.6	(1,-2,1)
32.56	2.7504	43.5	(1,2,-1)
32.80	2.7308	4.6	(2,0,-1)
33.48	2.6763	7.5	(1,-2,0)

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Energy Properties

Formation Energy/atom

-2.81039

eV/atom

Energy/atom

-8.71467

eV/atom

Energy above Hull

0.2210

eV/atom

Uncorrected Energy

-7.9505

eV/atom

Volume/atom

13.13

Å³

c/a Ratio

1.7920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

1.7787

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9883

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.573

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachksh aaadrtpv aaaeatdk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044156

Reference Citation

The crystal structure and related material properties of Ca2Nb2WO8 were obtained from the Materials Project database (MP-ID: mp-1044156, 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_Ca2Nb2WO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62716500
_cell_length_b   6.33108587
_cell_length_c   10.08376990
_cell_angle_alpha   108.02235898
_cell_angle_beta   92.36374915
_cell_angle_gamma   90.39292317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Nb2WO8
_chemical_formula_sum   'Ca4 Nb4 W2 O16'
_cell_volume   341.25554668
_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
  Ca  Ca0  1  0.23431700  0.88707200  0.41553400  1.0
  Ca  Ca1  1  0.26838200  0.47414700  0.59176000  1.0
  Ca  Ca2  1  0.76501600  0.11311000  0.59192000  1.0
  Ca  Ca3  1  0.73653500  0.51935800  0.41054300  1.0
  Nb  Nb4  1  0.23643900  0.02154400  0.77409300  1.0
  Nb  Nb5  1  0.26186900  0.25740100  0.22773000  1.0
  Nb  Nb6  1  0.75964900  0.96797300  0.22882800  1.0
  Nb  Nb7  1  0.75080700  0.74079900  0.76927300  1.0
  W  W8  1  0.24829100  0.63427100  0.00067300  1.0
  W  W9  1  0.74528600  0.36559000  0.99874900  1.0
  O  O10  1  0.89700100  0.07486400  0.85425500  1.0
  O  O11  1  0.59245800  0.20442400  0.13954700  1.0
  O  O12  1  0.09090800  0.93644200  0.13691600  1.0
  O  O13  1  0.40373200  0.79780300  0.86005700  1.0
  O  O14  1  0.39859600  0.30814500  0.88785800  1.0
  O  O15  1  0.09017800  0.42243400  0.11160100  1.0
  O  O16  1  0.59170100  0.68690000  0.11274800  1.0
  O  O17  1  0.90488900  0.57664700  0.88677100  1.0
  O  O18  1  0.51161400  0.88162700  0.64446700  1.0
  O  O19  1  0.98639500  0.23548300  0.35408300  1.0
  O  O20  1  0.66369800  0.46212700  0.62331800  1.0
  O  O21  1  0.83336200  0.83985100  0.37560800  1.0
  O  O22  1  0.33580300  0.53186700  0.37516500  1.0
  O  O23  1  0.16358400  0.15599000  0.62563400  1.0
  O  O24  1  0.01009100  0.75692800  0.63474900  1.0
  O  O25  1  0.48636000  0.11608000  0.35629200  1.0

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