Cr3NiTe2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-759830 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr3NiTe2(PO4)6

MP-ID

mp-759830

Elements

Sites

Density

3.6764

g/cm³

Volume

469.61

Å³

Cell a

8.8240

Cell b

8.8240

Cell c

8.8240

α Angle

58.54

β Angle

58.54

γ Angle

58.54

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
14.36	6.1678	28.6	(1,1,0)
20.14	4.4099	1.7	(2,1,1)
20.59	4.3143	38.6	(1,-1,0)
20.59	4.3143	77.2	(1,0,-1)
23.97	3.7119	12.5	(2,0,1)
23.97	3.7119	56.5	(2,1,0)
24.44	3.6416	4.0	(2,2,2)
25.19	3.5353	10.5	(2,0,0)
25.19	3.5353	21.0	(0,2,0)
31.05	2.8802	1.5	(3,2,2)
31.95	2.8011	11.6	(2,0,-1)
32.17	2.7828	100.0	(3,2,1)
32.75	2.7345	23.1	(2,1,-1)
34.98	2.5653	8.0	(3,3,2)
35.79	2.5088	1.2	(3,1,0)
35.79	2.5088	1.2	(1,3,0)
36.06	2.4909	43.8	(2,-1,-1)
40.93	2.2049	11.7	(4,2,2)
41.88	2.1571	1.9	(2,-2,0)
41.88	2.1571	3.9	(2,0,-2)
42.74	2.1158	3.9	(4,3,2)
43.14	2.0972	1.6	(4,3,3)
43.20	2.0943	1.6	(2,4,1)
43.77	2.0683	2.4	(3,1,-1)

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Energy Properties

Formation Energy/atom

-2.28894

eV/atom

Energy/atom

-7.62976

eV/atom

Energy above Hull

0.0863

eV/atom

Uncorrected Energy

-6.9346

eV/atom

Volume/atom

13.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0005

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021300

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

7.2251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.607%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6819

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyzza aaadzndu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759830

Reference Citation

The crystal structure and related material properties of Cr3NiTe2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-759830, 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_Cr3NiTe2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82402944
_cell_length_b   8.82402894
_cell_length_c   8.82402907
_cell_angle_alpha   58.53971074
_cell_angle_beta   58.53971147
_cell_angle_gamma   58.53971545
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3NiTe2(PO4)6
_chemical_formula_sum   'Cr3 Ni1 Te2 P6 O24'
_cell_volume   469.60590678
_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  0.14373300  0.14373300  0.14373300  1.0
  Cr  Cr1  1  0.35369200  0.35369200  0.35369200  1.0
  Cr  Cr2  1  0.64726700  0.64726700  0.64726700  1.0
  Ni  Ni3  1  0.84685700  0.84685700  0.84685700  1.0
  Te  Te4  1  0.98747100  0.98747100  0.98747100  1.0
  Te  Te5  1  0.49593100  0.49593100  0.49593100  1.0
  P  P6  1  0.04091200  0.75151200  0.45852100  1.0
  P  P7  1  0.45852100  0.04091200  0.75151200  1.0
  P  P8  1  0.75151200  0.45852100  0.04091200  1.0
  P  P9  1  0.25435000  0.53732600  0.96370000  1.0
  P  P10  1  0.53732600  0.96370000  0.25435000  1.0
  P  P11  1  0.96370000  0.25435000  0.53732600  1.0
  O  O12  1  0.12082100  0.29866500  0.51180700  1.0
  O  O13  1  0.29866500  0.51180700  0.12082100  1.0
  O  O14  1  0.06586300  0.91422800  0.26033900  1.0
  O  O15  1  0.51180700  0.12082100  0.29866500  1.0
  O  O16  1  0.23652700  0.57927500  0.43202800  1.0
  O  O17  1  0.02236600  0.79789500  0.61019000  1.0
  O  O18  1  0.26033900  0.06586300  0.91422800  1.0
  O  O19  1  0.43202800  0.23652700  0.57927500  1.0
  O  O20  1  0.57927500  0.43202800  0.23652700  1.0
  O  O21  1  0.19363100  0.38925300  0.99375000  1.0
  O  O22  1  0.08426700  0.74132900  0.93918700  1.0
  O  O23  1  0.38925300  0.99375000  0.19363100  1.0
  O  O24  1  0.61019000  0.02236600  0.79789500  1.0
  O  O25  1  0.91422800  0.26033900  0.06586300  1.0
  O  O26  1  0.79789500  0.61019000  0.02236600  1.0
  O  O27  1  0.41826300  0.56531700  0.76970300  1.0
  O  O28  1  0.56531700  0.76970300  0.41826300  1.0
  O  O29  1  0.74132900  0.93918700  0.08426700  1.0
  O  O30  1  0.99375000  0.19363100  0.38925300  1.0
  O  O31  1  0.76970300  0.41826300  0.56531700  1.0
  O  O32  1  0.48934500  0.88438500  0.70028800  1.0
  O  O33  1  0.93918700  0.08426700  0.74132900  1.0
  O  O34  1  0.70028800  0.48934500  0.88438500  1.0
  O  O35  1  0.88438500  0.70028800  0.48934500  1.0

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