Cr22Ni50Mo3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-767825 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cr22Ni50Mo3

MP-ID

mp-767825

Elements

Sites

Density

8.6558

g/cm³

Volume

837.66

Å³

Cell a

6.1503

Cell b

11.5476

Cell c

11.9655

α Angle

88.90

β Angle

80.37

γ Angle

89.42

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 15)

2θ	d (Å)	I	hkl
7.50	11.7950	1.1	(0,0,1)
7.66	11.5452	1.2	(0,1,0)
44.16	2.0508	99.9	(1,-5,2)
44.18	2.0500	100.0	(3,0,1)
44.24	2.0473	99.4	(1,4,4)
44.27	2.0461	99.2	(1,1,-5)
51.03	1.7897	63.3	(2,5,-1)
51.71	1.7677	60.6	(2,-4,-3)
51.79	1.7652	60.2	(2,-1,6)
75.58	1.2582	17.7	(0,9,2)
75.65	1.2572	17.7	(4,1,-4)
75.67	1.2568	17.7	(4,4,5)
75.68	1.2566	17.6	(0,6,-7)
76.10	1.2508	17.4	(4,-5,3)
76.35	1.2474	17.2	(0,3,9)

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Energy Properties

Formation Energy/atom

-0.00078

eV/atom

Energy/atom

-13.45299

eV/atom

Energy above Hull

0.0076

eV/atom

Uncorrected Energy

-7.1418

eV/atom

Volume/atom

11.17

Å³

c/a Ratio

1.9455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0212

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7588

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3089

J/mol·K

Ω Parameter

1.9339

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.582%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1297

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6907

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.867

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (1)

aaacxtau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767825

Reference Citation

The crystal structure and related material properties of Cr22Ni50Mo3 were obtained from the Materials Project database (MP-ID: mp-767825, 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_Cr22Ni50Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15031800
_cell_length_b   11.54764054
_cell_length_c   11.96547883
_cell_angle_alpha   88.89960516
_cell_angle_beta   80.37041773
_cell_angle_gamma   89.42448423
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr22Ni50Mo3
_chemical_formula_sum   'Cr22 Ni50 Mo3'
_cell_volume   837.65958719
_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  0.00566700  0.99570300  0.00248000  1.0
  Cr  Cr1  1  0.32052100  0.87917300  0.04015700  1.0
  Cr  Cr2  1  0.64041400  0.75942000  0.08072000  1.0
  Cr  Cr3  1  0.28128900  0.52082300  0.16052200  1.0
  Cr  Cr4  1  0.96030100  0.64052300  0.12124600  1.0
  Cr  Cr5  1  0.59950700  0.40122500  0.20157300  1.0
  Cr  Cr6  1  0.23782600  0.16083500  0.27951100  1.0
  Cr  Cr7  1  0.92105200  0.28017800  0.24182100  1.0
  Cr  Cr8  1  0.56166500  0.03877500  0.32052300  1.0
  Cr  Cr9  1  0.19940000  0.79917200  0.39910600  1.0
  Cr  Cr10  1  0.87810100  0.91935700  0.35943300  1.0
  Cr  Cr11  1  0.51986700  0.67964200  0.44005400  1.0
  Cr  Cr12  1  0.16106500  0.44109000  0.51843200  1.0
  Cr  Cr13  1  0.84035800  0.56058100  0.47967300  1.0
  Cr  Cr14  1  0.48068200  0.32059200  0.55918100  1.0
  Cr  Cr15  1  0.79470200  0.20318600  0.59753000  1.0
  Cr  Cr16  1  0.44398000  0.95609700  0.68012200  1.0
  Cr  Cr17  1  0.07928700  0.71991300  0.75978800  1.0
  Cr  Cr18  1  0.76042300  0.83870900  0.71927400  1.0
  Cr  Cr19  1  0.39932800  0.60041700  0.79980500  1.0
  Cr  Cr20  1  0.71369800  0.48411000  0.83848200  1.0
  Cr  Cr21  1  0.36102300  0.24044000  0.92059300  1.0
  Ni  Ni22  1  0.94739900  0.85215200  0.16153800  1.0
  Ni  Ni23  1  0.26797400  0.73303800  0.20046800  1.0
  Ni  Ni24  1  0.58739700  0.61324000  0.24094900  1.0
  Ni  Ni25  1  0.22727700  0.37399300  0.31923700  1.0
  Ni  Ni26  1  0.90691900  0.49383100  0.28167100  1.0
  Ni  Ni27  1  0.54729100  0.25339500  0.36054800  1.0
  Ni  Ni28  1  0.18796000  0.01224000  0.43590700  1.0
  Ni  Ni29  1  0.86822700  0.13320400  0.39928200  1.0
  Ni  Ni30  1  0.50387700  0.89293600  0.47956400  1.0
  Ni  Ni31  1  0.14602000  0.65365500  0.55893800  1.0
  Ni  Ni32  1  0.82529900  0.77320400  0.51922300  1.0
  Ni  Ni33  1  0.46655700  0.53406800  0.59955000  1.0
  Ni  Ni34  1  0.10827500  0.29585300  0.67674100  1.0
  Ni  Ni35  1  0.78787700  0.41583300  0.63877700  1.0
  Ni  Ni36  1  0.42807500  0.17457300  0.72062700  1.0
  Ni  Ni37  1  0.06337900  0.92992800  0.80171900  1.0
  Ni  Ni38  1  0.74349200  0.05153200  0.75833000  1.0
  Ni  Ni39  1  0.38601800  0.81190900  0.84018900  1.0
  Ni  Ni40  1  0.02628200  0.57638300  0.92068100  1.0
  Ni  Ni41  1  0.70612800  0.69348700  0.87959900  1.0
  Ni  Ni42  1  0.34842400  0.45604300  0.96112700  1.0
  Ni  Ni43  1  0.98780600  0.21313200  0.04468800  1.0
  Ni  Ni44  1  0.66298000  0.33629500  0.00263500  1.0
  Ni  Ni45  1  0.30373400  0.09229800  0.08241100  1.0
  Ni  Ni46  1  0.62613200  0.97093100  0.12280400  1.0
  Ni  Ni47  1  0.93119200  0.06564600  0.20188400  1.0
  Ni  Ni48  1  0.25298500  0.94623900  0.23965100  1.0
  Ni  Ni49  1  0.57252100  0.82616500  0.28098400  1.0
  Ni  Ni50  1  0.21337300  0.58728300  0.35919400  1.0
  Ni  Ni51  1  0.89292100  0.70700800  0.32008600  1.0
  Ni  Ni52  1  0.53265600  0.46733300  0.39984600  1.0
  Ni  Ni53  1  0.17465000  0.22839000  0.47621700  1.0
  Ni  Ni54  1  0.85311600  0.34782500  0.43899700  1.0
  Ni  Ni55  1  0.49682500  0.10675300  0.51764500  1.0
  Ni  Ni56  1  0.13288600  0.86325800  0.59880600  1.0
  Ni  Ni57  1  0.81126100  0.98426200  0.55729300  1.0
  Ni  Ni58  1  0.45348200  0.74538300  0.63982600  1.0
  Ni  Ni59  1  0.09417200  0.50968600  0.71792600  1.0
  Ni  Ni60  1  0.77331200  0.62755200  0.67905500  1.0
  Ni  Ni61  1  0.41653300  0.38814400  0.75798200  1.0
  Ni  Ni62  1  0.05641200  0.14476200  0.84127700  1.0
  Ni  Ni63  1  0.73369000  0.26796100  0.79676900  1.0
  Ni  Ni64  1  0.37079600  0.02378800  0.87918100  1.0
  Ni  Ni65  1  0.01425700  0.78559500  0.96107700  1.0
  Ni  Ni66  1  0.69299000  0.90333300  0.91999200  1.0
  Ni  Ni67  1  0.33496100  0.66683300  0.00021600  1.0
  Ni  Ni68  1  0.97320300  0.42784100  0.08378700  1.0
  Ni  Ni69  1  0.65601400  0.54793100  0.04016900  1.0
  Ni  Ni70  1  0.29359800  0.30674100  0.12074700  1.0
  Ni  Ni71  1  0.61152000  0.18712500  0.16423700  1.0
  Mo  Mo72  1  0.12059000  0.07904500  0.63858400  1.0
  Mo  Mo73  1  0.03952000  0.36118600  0.88057400  1.0
  Mo  Mo74  1  0.67961100  0.11981400  0.96077400  1.0

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