Cr7Ni20Mo3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-768498 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cr7Ni20Mo3

MP-ID

mp-768498

Elements

Sites

Density

8.8275

g/cm³

Volume

686.85

Å³

Cell a

6.2032

Cell b

6.2033

Cell c

18.9532

α Angle

90.12

β Angle

96.30

γ Angle

108.52

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 16)

2θ	d (Å)	I	hkl
4.69	18.8242	14.0	(0,0,1)
9.40	9.4121	1.2	(0,0,2)
15.62	5.6741	1.2	(0,1,-1)
43.79	2.0675	100.0	(1,-3,0)
43.79	2.0674	100.0	(3,-1,-1)
43.88	2.0634	99.2	(1,1,-8)
43.88	2.0631	99.3	(1,1,7)
50.37	1.8117	64.5	(2,2,-1)
51.41	1.7775	60.3	(2,-2,7)
51.41	1.7774	60.2	(2,-2,-8)
74.83	1.2689	18.0	(0,4,-8)
74.83	1.2688	18.0	(4,0,-9)
74.84	1.2687	18.0	(4,0,6)
74.84	1.2687	18.0	(0,4,7)
75.53	1.2588	17.5	(4,-4,-1)
75.80	1.2550	17.3	(0,0,15)

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Energy Properties

Formation Energy/atom

-0.00575

eV/atom

Energy/atom

-14.11787

eV/atom

Energy above Hull

0.0152

eV/atom

Uncorrected Energy

-7.2239

eV/atom

Volume/atom

11.45

Å³

c/a Ratio

3.0554

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4251

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000620

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

0.8401

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9849

J/mol·K

Ω Parameter

2.1893

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.565%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1404

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

0.7647

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.835

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (1)

aaaedqrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768498

Reference Citation

The crystal structure and related material properties of Cr7Ni20Mo3 were obtained from the Materials Project database (MP-ID: mp-768498, 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_Cr7Ni20Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20317010
_cell_length_b   6.20333388
_cell_length_c   18.95314550
_cell_angle_alpha   90.11906451
_cell_angle_beta   96.30080254
_cell_angle_gamma   108.52057282
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr7Ni20Mo3
_chemical_formula_sum   'Cr14 Ni40 Mo6'
_cell_volume   686.84596630
_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
  Cr  Cr0  1  0.79978000  0.60023700  0.79989200  1.0
  Cr  Cr1  1  0.30010300  0.09979000  0.79997600  1.0
  Cr  Cr2  1  0.54917300  0.84921500  0.79994700  1.0
  Cr  Cr3  1  0.05085600  0.35064300  0.79989700  1.0
  Cr  Cr4  1  0.59650500  0.20437000  0.60034500  1.0
  Cr  Cr5  1  0.35001100  0.44955500  0.60038900  1.0
  Cr  Cr6  1  0.10329000  0.69614400  0.60044500  1.0
  Cr  Cr7  1  0.89999300  0.30046300  0.40066200  1.0
  Cr  Cr8  1  0.65436900  0.54459600  0.40063800  1.0
  Cr  Cr9  1  0.14669000  0.05494200  0.40063300  1.0
  Cr  Cr10  1  0.44987300  0.15017700  0.19997600  1.0
  Cr  Cr11  1  0.49552600  0.50329500  0.99905500  1.0
  Cr  Cr12  1  0.00402900  0.99632500  0.99911500  1.0
  Cr  Cr13  1  0.24965300  0.75055700  0.99905100  1.0
  Ni  Ni14  1  0.40034200  0.46625900  0.73322400  1.0
  Ni  Ni15  1  0.90055800  0.96676700  0.73476600  1.0
  Ni  Ni16  1  0.14930100  0.71739300  0.73329000  1.0
  Ni  Ni17  1  0.65028800  0.21602700  0.73296900  1.0
  Ni  Ni18  1  0.20405700  0.06768100  0.53270500  1.0
  Ni  Ni19  1  0.44633800  0.81471500  0.53434700  1.0
  Ni  Ni20  1  0.95170000  0.32035100  0.53261600  1.0
  Ni  Ni21  1  0.69714200  0.56356000  0.53272000  1.0
  Ni  Ni22  1  0.50197800  0.17038500  0.33314300  1.0
  Ni  Ni23  1  0.24773600  0.41332400  0.33478400  1.0
  Ni  Ni24  1  0.75512400  0.91820200  0.33444500  1.0
  Ni  Ni25  1  0.99635700  0.66481700  0.33489500  1.0
  Ni  Ni26  1  0.54838800  0.51219300  0.13087900  1.0
  Ni  Ni27  1  0.05211400  0.01785600  0.13090400  1.0
  Ni  Ni28  1  0.29997500  0.76988600  0.13064100  1.0
  Ni  Ni29  1  0.79585200  0.26558100  0.13250500  1.0
  Ni  Ni30  1  0.34575800  0.11456800  0.93243600  1.0
  Ni  Ni31  1  0.10338900  0.36834800  0.93219300  1.0
  Ni  Ni32  1  0.59792100  0.86240400  0.93215300  1.0
  Ni  Ni33  1  0.85160700  0.62028700  0.93210700  1.0
  Ni  Ni34  1  0.74824000  0.57982100  0.66748900  1.0
  Ni  Ni35  1  0.25416400  0.08536400  0.66751000  1.0
  Ni  Ni36  1  0.49652300  0.83163500  0.66773500  1.0
  Ni  Ni37  1  0.00209900  0.33737000  0.66740700  1.0
  Ni  Ni38  1  0.55282100  0.18688000  0.46730000  1.0
  Ni  Ni39  1  0.80411800  0.93536200  0.46617100  1.0
  Ni  Ni40  1  0.29825400  0.42960500  0.46768500  1.0
  Ni  Ni41  1  0.04593200  0.68214800  0.46770000  1.0
  Ni  Ni42  1  0.84756800  0.28267500  0.26946800  1.0
  Ni  Ni43  1  0.59939100  0.53074300  0.26908200  1.0
  Ni  Ni44  1  0.10508900  0.03418500  0.26911800  1.0
  Ni  Ni45  1  0.35137500  0.78716900  0.26745700  1.0
  Ni  Ni46  1  0.90144700  0.63703700  0.06522400  1.0
  Ni  Ni47  1  0.39646100  0.13155500  0.06695000  1.0
  Ni  Ni48  1  0.64829600  0.87853000  0.06535100  1.0
  Ni  Ni49  1  0.15292700  0.38582400  0.06534700  1.0
  Ni  Ni50  1  0.69921600  0.23326200  0.86506200  1.0
  Ni  Ni51  1  0.45072900  0.48261600  0.86660500  1.0
  Ni  Ni52  1  0.94956100  0.98396500  0.86695100  1.0
  Ni  Ni53  1  0.19970400  0.73376800  0.86664500  1.0
  Mo  Mo54  1  0.85097500  0.95002200  0.60042300  1.0
  Mo  Mo55  1  0.39988300  0.80034700  0.40081300  1.0
  Mo  Mo56  1  0.94970300  0.65022400  0.19993900  1.0
  Mo  Mo57  1  0.69450600  0.90536400  0.19992600  1.0
  Mo  Mo58  1  0.20613300  0.39395200  0.19998400  1.0
  Mo  Mo59  1  0.74911500  0.24966800  0.99891400  1.0

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