CaNiSbP2O9

High-Entropy Materials HEA

MP-ID: mp-1043551 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CaNiSbP2O9

MP-ID

mp-1043551

Elements

Sites

Density

3.8933

g/cm³

Volume

727.59

Å³

Cell a

6.6788

Cell b

7.4093

Cell c

14.7032

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
12.04	7.3516	9.3	(0,0,2)
13.38	6.6167	4.0	(0,1,1)
16.99	5.2187	70.2	(0,1,2)
17.88	4.9608	31.5	(1,1,0)
17.94	4.9434	30.2	(1,0,2)
18.88	4.7005	14.6	(1,1,1)
21.61	4.1122	1.8	(1,1,2)
21.74	4.0877	12.5	(0,1,3)
24.02	3.7046	4.4	(0,2,0)
24.21	3.6758	3.3	(0,0,4)
24.78	3.5924	100.0	(0,2,1)
25.55	3.4865	3.8	(1,1,3)
26.70	3.3394	46.6	(2,0,0)
26.95	3.3083	6.7	(0,2,2)
27.08	3.2929	17.5	(0,1,4)
28.21	3.1637	7.1	(1,2,1)
29.38	3.0404	11.5	(2,0,2)
29.97	2.9812	50.7	(2,1,1)
30.15	2.9646	1.3	(1,2,2)
30.24	2.9554	22.5	(0,2,3)
30.26	2.9534	32.9	(1,1,4)
31.81	2.8128	28.5	(2,1,2)
32.77	2.7333	36.8	(0,1,5)
33.15	2.7026	5.3	(1,2,3)

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Energy Properties

Formation Energy/atom

-2.47087

eV/atom

Energy/atom

-7.27640

eV/atom

Energy above Hull

0.0749

eV/atom

Uncorrected Energy

-6.6533

eV/atom

Volume/atom

12.99

Å³

c/a Ratio

2.2015

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.4218

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1275

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3743

J/mol·K

Ω Parameter

0.4049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7991

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7006

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedodz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043551

Reference Citation

The crystal structure and related material properties of CaNiSbP2O9 were obtained from the Materials Project database (MP-ID: mp-1043551, 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_CaNiSbP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67875900
_cell_length_b   7.40928300
_cell_length_c   14.70322600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiSbP2O9
_chemical_formula_sum   'Ca4 Ni4 Sb4 P8 O36'
_cell_volume   727.58642616
_cell_formula_units_Z   4
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  0.25000000  0.39805500  0.79310600  1.0
  Ca  Ca1  1  0.25000000  0.10194500  0.29310600  1.0
  Ca  Ca2  1  0.75000000  0.60194500  0.20689400  1.0
  Ca  Ca3  1  0.75000000  0.89805500  0.70689400  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni7  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb8  1  0.25000000  0.85546000  0.88059600  1.0
  Sb  Sb9  1  0.75000000  0.14454000  0.11940400  1.0
  Sb  Sb10  1  0.75000000  0.35546000  0.61940400  1.0
  Sb  Sb11  1  0.25000000  0.64454000  0.38059600  1.0
  P  P12  1  0.75000000  0.85792300  0.92570300  1.0
  P  P13  1  0.25000000  0.14207700  0.07429700  1.0
  P  P14  1  0.25000000  0.35792300  0.57429700  1.0
  P  P15  1  0.75000000  0.64207700  0.42570300  1.0
  P  P16  1  0.25000000  0.88892500  0.68430700  1.0
  P  P17  1  0.75000000  0.11107500  0.31569300  1.0
  P  P18  1  0.75000000  0.38892500  0.81569300  1.0
  P  P19  1  0.25000000  0.61107500  0.18430700  1.0
  O  O20  1  0.55645100  0.11373800  0.37267200  1.0
  O  O21  1  0.05645100  0.88626200  0.62732800  1.0
  O  O22  1  0.44354900  0.61373800  0.12732800  1.0
  O  O23  1  0.94354900  0.38626200  0.87267200  1.0
  O  O24  1  0.44354900  0.88626200  0.62732800  1.0
  O  O25  1  0.94354900  0.11373800  0.37267200  1.0
  O  O26  1  0.55645100  0.38626200  0.87267200  1.0
  O  O27  1  0.05645100  0.61373800  0.12732800  1.0
  O  O28  1  0.75000000  0.81751900  0.48141700  1.0
  O  O29  1  0.25000000  0.18248100  0.51858300  1.0
  O  O30  1  0.25000000  0.31751900  0.01858300  1.0
  O  O31  1  0.75000000  0.68248100  0.98141700  1.0
  O  O32  1  0.25000000  0.61403000  0.93383200  1.0
  O  O33  1  0.75000000  0.38597000  0.06616800  1.0
  O  O34  1  0.75000000  0.11403000  0.56616800  1.0
  O  O35  1  0.25000000  0.88597000  0.43383200  1.0
  O  O36  1  0.25000000  0.71864100  0.75024600  1.0
  O  O37  1  0.75000000  0.28135900  0.24975400  1.0
  O  O38  1  0.75000000  0.21864100  0.74975400  1.0
  O  O39  1  0.25000000  0.78135900  0.25024600  1.0
  O  O40  1  0.93051400  0.63405000  0.35784700  1.0
  O  O41  1  0.43051400  0.36595000  0.64215300  1.0
  O  O42  1  0.06948600  0.13405000  0.14215300  1.0
  O  O43  1  0.56948600  0.86595000  0.85784700  1.0
  O  O44  1  0.06948600  0.36595000  0.64215300  1.0
  O  O45  1  0.56948600  0.63405000  0.35784700  1.0
  O  O46  1  0.93051400  0.86595000  0.85784700  1.0
  O  O47  1  0.43051400  0.13405000  0.14215300  1.0
  O  O48  1  0.25000000  0.44986300  0.25468200  1.0
  O  O49  1  0.75000000  0.55013700  0.74531800  1.0
  O  O50  1  0.75000000  0.94986300  0.24531800  1.0
  O  O51  1  0.25000000  0.05013700  0.75468200  1.0
  O  O52  1  0.25000000  0.52856600  0.51485300  1.0
  O  O53  1  0.75000000  0.47143400  0.48514700  1.0
  O  O54  1  0.75000000  0.02856600  0.98514700  1.0
  O  O55  1  0.25000000  0.97143400  0.01485300  1.0

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