Ca2Nb2SbO8

High-Entropy Materials HEA

MP-ID: mp-1043626 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ca2Nb2SbO8

MP-ID

mp-1043626

Elements

Sites

Density

4.6217

g/cm³

Volume

370.59

Å³

Cell a

5.4985

Cell b

6.9260

Cell c

10.2817

α Angle

71.26

β Angle

88.43

γ Angle

88.42

Space Group

P-1

Point Group

-1

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
9.08	9.7349	27.1	(0,0,1)
13.50	6.5577	19.0	(0,1,0)
13.65	6.4877	21.7	(0,1,1)
18.23	4.8675	3.6	(0,0,2)
18.38	4.8261	1.3	(1,0,1)
18.58	4.7752	40.7	(0,1,-1)
18.90	4.6950	41.2	(0,1,2)
21.30	4.1713	2.7	(1,-1,0)
24.19	3.6795	3.5	(1,0,2)
24.53	3.6294	47.1	(1,1,2)
24.64	3.6133	56.2	(1,1,-1)
24.76	3.5958	48.9	(1,-1,1)
25.36	3.5126	51.6	(1,-1,-2)
25.74	3.4612	33.7	(0,2,1)
26.06	3.4188	47.3	(0,1,-2)
26.45	3.3695	56.2	(0,1,3)
27.20	3.2788	8.7	(0,2,0)
27.49	3.2450	8.5	(0,0,3)
27.50	3.2439	9.9	(0,2,2)
30.13	2.9664	100.0	(1,2,1)
30.70	2.9124	53.4	(1,1,3)
30.75	2.9072	59.8	(1,-1,2)
30.85	2.8985	70.3	(1,1,-2)
30.92	2.8925	74.7	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-2.83850

eV/atom

Energy/atom

-8.06362

eV/atom

Energy above Hull

0.1763

eV/atom

Uncorrected Energy

-7.6409

eV/atom

Volume/atom

14.25

Å³

c/a Ratio

1.8699

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005400

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

7.4578

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9998

smaller = more stable mixing

VEC

3.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.834

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjya aaaeaspr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043626

Reference Citation

The crystal structure and related material properties of Ca2Nb2SbO8 were obtained from the Materials Project database (MP-ID: mp-1043626, 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_Ca2Nb2SbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49851300
_cell_length_b   6.92604404
_cell_length_c   10.28169461
_cell_angle_alpha   71.26236570
_cell_angle_beta   88.43113356
_cell_angle_gamma   88.41617486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Nb2SbO8
_chemical_formula_sum   'Ca4 Nb4 Sb2 O16'
_cell_volume   370.59200785
_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  0.25082900  0.44683600  0.41925000  1.0
  Ca  Ca1  1  0.24130500  0.85853000  0.57522300  1.0
  Ca  Ca2  1  0.74917100  0.55316400  0.58075000  1.0
  Ca  Ca3  1  0.75869500  0.14147000  0.42477700  1.0
  Nb  Nb4  1  0.25786900  0.25681000  0.75715200  1.0
  Nb  Nb5  1  0.26285700  0.00185200  0.24658300  1.0
  Nb  Nb6  1  0.74213100  0.74319000  0.24284800  1.0
  Nb  Nb7  1  0.73714300  0.99814800  0.75341700  1.0
  Sb  Sb8  1  0.22763800  0.68898800  0.99522100  1.0
  Sb  Sb9  1  0.77236200  0.31101200  0.00477900  1.0
  O  O10  1  0.90086400  0.20042100  0.85356800  1.0
  O  O11  1  0.60616800  0.05554900  0.13925700  1.0
  O  O12  1  0.09913600  0.79957900  0.14643200  1.0
  O  O13  1  0.39383200  0.94445100  0.86074300  1.0
  O  O14  1  0.41646200  0.37926600  0.86353900  1.0
  O  O15  1  0.07880800  0.22114700  0.12337600  1.0
  O  O16  1  0.58353800  0.62073400  0.13646100  1.0
  O  O17  1  0.92119200  0.77885300  0.87662400  1.0
  O  O18  1  0.52393900  0.25584200  0.61423800  1.0
  O  O19  1  0.97589800  0.88579100  0.37459000  1.0
  O  O20  1  0.64331800  0.85165200  0.63057400  1.0
  O  O21  1  0.84927300  0.47929500  0.37791900  1.0
  O  O22  1  0.35668200  0.14834800  0.36942600  1.0
  O  O23  1  0.15072700  0.52070500  0.62208100  1.0
  O  O24  1  0.02410200  0.11420900  0.62541000  1.0
  O  O25  1  0.47606100  0.74415800  0.38576200  1.0

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