Cr2Ni3Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775941 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr2Ni3Sb(PO4)6

MP-ID

mp-775941

Elements

Sites

Density

3.6732

g/cm³

Volume

439.26

Å³

Cell a

8.4168

Cell b

8.4168

Cell c

8.4168

α Angle

61.87

β Angle

61.87

γ Angle

61.87

Space Group

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
12.59	7.0311	6.6	(1,0,0)
13.07	6.7737	2.6	(1,1,1)
14.69	6.0310	4.7	(1,1,0)
20.53	4.3266	100.0	(1,0,-1)
21.13	4.2051	26.4	(2,1,1)
24.15	3.6849	2.1	(1,1,-1)
24.41	3.6463	79.1	(2,1,0)
24.92	3.5727	2.2	(2,2,1)
25.33	3.5155	9.2	(2,0,0)
26.31	3.3869	1.7	(2,2,2)
29.62	3.0155	14.3	(2,2,0)
31.90	2.8053	8.5	(2,0,-1)
31.90	2.8053	4.3	(2,-1,0)
32.50	2.7549	1.0	(3,1,1)
32.83	2.7284	3.1	(2,1,-1)
33.60	2.6669	65.3	(3,2,1)
35.95	2.4980	45.7	(2,-1,-1)
36.31	2.4739	13.3	(3,1,0)
37.38	2.4057	1.9	(3,3,2)
38.75	2.3238	3.2	(3,2,0)
41.75	2.1633	3.9	(2,0,-2)
43.02	2.1026	3.5	(2,2,4)
43.02	2.1026	6.9	(4,2,2)
43.94	2.0608	2.1	(3,1,-1)

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Energy Properties

Formation Energy/atom

-2.23234

eV/atom

Energy/atom

-7.56622

eV/atom

Energy above Hull

0.0937

eV/atom

Uncorrected Energy

-6.7854

eV/atom

Volume/atom

12.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

1.5190

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.954%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6791

smaller = more stable mixing

VEC

4.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.153

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkbw aaadzjzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775941

Reference Citation

The crystal structure and related material properties of Cr2Ni3Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775941, 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_Cr2Ni3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41683188
_cell_length_b   8.41683188
_cell_length_c   8.41683218
_cell_angle_alpha   61.86728098
_cell_angle_beta   61.86728098
_cell_angle_gamma   61.86728017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Ni3Sb(PO4)6
_chemical_formula_sum   'Cr2 Ni3 Sb1 P6 O24'
_cell_volume   439.25636314
_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
  Cr  Cr0  1  0.99465200  0.99465200  0.99465200  1.0
  Cr  Cr1  1  0.50019200  0.50019200  0.50019200  1.0
  Ni  Ni2  1  0.85485500  0.85485500  0.85485500  1.0
  Ni  Ni3  1  0.64378800  0.64378800  0.64378800  1.0
  Ni  Ni4  1  0.35754400  0.35754400  0.35754400  1.0
  Sb  Sb5  1  0.14399700  0.14399700  0.14399700  1.0
  P  P6  1  0.25526900  0.55165800  0.94932900  1.0
  P  P7  1  0.74401200  0.45823600  0.05004200  1.0
  P  P8  1  0.45823600  0.05004200  0.74401200  1.0
  P  P9  1  0.05004200  0.74401200  0.45823600  1.0
  P  P10  1  0.94932900  0.25526900  0.55165800  1.0
  P  P11  1  0.55165800  0.94932900  0.25526900  1.0
  O  O12  1  0.89796200  0.67907200  0.48587400  1.0
  O  O13  1  0.67907200  0.48587400  0.89796200  1.0
  O  O14  1  0.93587300  0.09622600  0.74959000  1.0
  O  O15  1  0.48587400  0.89796200  0.67907200  1.0
  O  O16  1  0.98873700  0.17874800  0.39272300  1.0
  O  O17  1  0.74742000  0.40207000  0.56153900  1.0
  O  O18  1  0.74959000  0.93587300  0.09622600  1.0
  O  O19  1  0.56153900  0.74742000  0.40207000  1.0
  O  O20  1  0.82486300  0.60310400  0.01148700  1.0
  O  O21  1  0.40207000  0.56153900  0.74742000  1.0
  O  O22  1  0.90844300  0.24579700  0.06474000  1.0
  O  O23  1  0.60310400  0.01148700  0.82486300  1.0
  O  O24  1  0.39272300  0.98873700  0.17874800  1.0
  O  O25  1  0.09622600  0.74959000  0.93587300  1.0
  O  O26  1  0.59973200  0.43269600  0.25516000  1.0
  O  O27  1  0.17874800  0.39272300  0.98873700  1.0
  O  O28  1  0.43269600  0.25516000  0.59973200  1.0
  O  O29  1  0.24579700  0.06474000  0.90844300  1.0
  O  O30  1  0.25516000  0.59973200  0.43269600  1.0
  O  O31  1  0.01148700  0.82486300  0.60310400  1.0
  O  O32  1  0.50435300  0.10407000  0.32614700  1.0
  O  O33  1  0.06474000  0.90844300  0.24579700  1.0
  O  O34  1  0.32614700  0.50435300  0.10407000  1.0
  O  O35  1  0.10407000  0.32614700  0.50435300  1.0

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