Cr7Ni20Mo3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-768654 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cr7Ni20Mo3

MP-ID

mp-768654

Elements

Sites

Density

8.7157

g/cm³

Volume

1,043.49

Å³

Cell a

6.2327

Cell b

11.6431

Cell c

15.2745

α Angle

70.30

β Angle

89.50

γ Angle

89.58

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
6.15	14.3800	3.5	(0,0,1)
8.07	10.9614	2.2	(0,1,0)
43.57	2.0775	100.0	(3,0,0)
43.57	2.0771	99.6	(1,-4,-6)
43.70	2.0713	98.9	(1,-1,6)
43.71	2.0711	99.0	(1,5,0)
50.37	1.8115	63.4	(2,4,6)
51.05	1.7891	60.6	(2,-5,0)
51.06	1.7887	60.5	(2,1,-6)
74.54	1.2731	17.9	(4,-1,6)
74.56	1.2728	17.9	(4,5,0)
74.56	1.2728	17.8	(0,9,6)
74.56	1.2728	17.8	(0,3,12)
74.91	1.2677	17.5	(4,-4,-6)
75.29	1.2622	17.3	(0,6,-6)
89.99	1.0904	11.0	(5,4,6)

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Energy Properties

Formation Energy/atom

0.00119

eV/atom

Energy/atom

-14.11093

eV/atom

Energy above Hull

0.0222

eV/atom

Uncorrected Energy

-7.2170

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

2.4507

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

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

0.830

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (1)

aaacybjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768654

Reference Citation

The crystal structure and related material properties of Cr7Ni20Mo3 were obtained from the Materials Project database (MP-ID: mp-768654, 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_Cr7Ni20Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23265400
_cell_length_b   11.64311820
_cell_length_c   15.27450417
_cell_angle_alpha   70.29754491
_cell_angle_beta   89.50201629
_cell_angle_gamma   89.58041706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr7Ni20Mo3
_chemical_formula_sum   'Cr21 Ni60 Mo9'
_cell_volume   1043.49023029
_cell_formula_units_Z   3
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  0.33551500  0.93154600  0.43336500  1.0
  Cr  Cr1  1  0.00571700  0.79768000  0.29725900  1.0
  Cr  Cr2  1  0.33432100  0.73347200  0.23312300  1.0
  Cr  Cr3  1  0.99955400  0.60125100  0.09912200  1.0
  Cr  Cr4  1  0.66889000  0.66726800  0.16577500  1.0
  Cr  Cr5  1  0.33245800  0.53434600  0.03194000  1.0
  Cr  Cr6  1  0.99983500  0.79885900  0.80181900  1.0
  Cr  Cr7  1  0.67285100  0.86403700  0.86631600  1.0
  Cr  Cr8  1  0.33609200  0.73107200  0.73371600  1.0
  Cr  Cr9  1  0.65870900  0.66679800  0.66992700  1.0
  Cr  Cr10  1  0.33842400  0.53224100  0.53247200  1.0
  Cr  Cr11  1  0.99204300  0.40366500  0.40088700  1.0
  Cr  Cr12  1  0.66530100  0.46795300  0.46677600  1.0
  Cr  Cr13  1  0.34080400  0.13191000  0.13054000  1.0
  Cr  Cr14  1  0.99651300  0.00021100  0.00113600  1.0
  Cr  Cr15  1  0.66727000  0.06649300  0.06540600  1.0
  Cr  Cr16  1  0.99949000  0.40044700  0.90047500  1.0
  Cr  Cr17  1  0.66494400  0.46774000  0.96575200  1.0
  Cr  Cr18  1  0.33386600  0.33372600  0.83384700  1.0
  Cr  Cr19  1  0.66009400  0.26887900  0.76916600  1.0
  Cr  Cr20  1  0.33153600  0.13354900  0.63429400  1.0
  Ni  Ni21  1  0.32981900  0.73135600  0.40070300  1.0
  Ni  Ni22  1  0.00319200  0.60013600  0.26621800  1.0
  Ni  Ni23  1  0.66702800  0.66480400  0.33292700  1.0
  Ni  Ni24  1  0.33599600  0.53578200  0.19861400  1.0
  Ni  Ni25  1  0.99808000  0.40263700  0.06449400  1.0
  Ni  Ni26  1  0.66631500  0.46995800  0.13094600  1.0
  Ni  Ni27  1  0.33145500  0.33326300  0.99936600  1.0
  Ni  Ni28  1  0.33212400  0.73126500  0.89870400  1.0
  Ni  Ni29  1  0.00041500  0.60025800  0.76948300  1.0
  Ni  Ni30  1  0.66621600  0.66582900  0.83404400  1.0
  Ni  Ni31  1  0.33605900  0.53318800  0.70131800  1.0
  Ni  Ni32  1  0.99862600  0.40165600  0.56461700  1.0
  Ni  Ni33  1  0.66382300  0.46576300  0.63467300  1.0
  Ni  Ni34  1  0.33353000  0.33428700  0.50239700  1.0
  Ni  Ni35  1  0.99832900  0.20051700  0.36749900  1.0
  Ni  Ni36  1  0.67007000  0.27040200  0.43507300  1.0
  Ni  Ni37  1  0.33370400  0.12834500  0.30121700  1.0
  Ni  Ni38  1  0.99878600  0.99690200  0.16495300  1.0
  Ni  Ni39  1  0.66381500  0.06513600  0.23004200  1.0
  Ni  Ni40  1  0.33428900  0.93300500  0.10141700  1.0
  Ni  Ni41  1  0.99752700  0.79780200  0.96745100  1.0
  Ni  Ni42  1  0.67082200  0.86593500  0.03393600  1.0
  Ni  Ni43  1  0.00182300  0.19889900  0.86868900  1.0
  Ni  Ni44  1  0.66699000  0.26674400  0.93278000  1.0
  Ni  Ni45  1  0.33574000  0.13506600  0.80003000  1.0
  Ni  Ni46  1  0.00238300  0.99686200  0.66992000  1.0
  Ni  Ni47  1  0.66193700  0.06484300  0.73710100  1.0
  Ni  Ni48  1  0.33481300  0.92922800  0.60220000  1.0
  Ni  Ni49  1  0.00356700  0.79770800  0.46555700  1.0
  Ni  Ni50  1  0.66629100  0.86147000  0.53639300  1.0
  Ni  Ni51  1  0.33561600  0.73386500  0.56677100  1.0
  Ni  Ni52  1  0.99766500  0.60006300  0.43107900  1.0
  Ni  Ni53  1  0.66264800  0.66345000  0.50093300  1.0
  Ni  Ni54  1  0.33321600  0.53619300  0.36765900  1.0
  Ni  Ni55  1  0.99906600  0.40606300  0.23094600  1.0
  Ni  Ni56  1  0.66960300  0.47144500  0.29974900  1.0
  Ni  Ni57  1  0.33329200  0.33667200  0.16255600  1.0
  Ni  Ni58  1  0.33459900  0.73209500  0.06718900  1.0
  Ni  Ni59  1  0.99918300  0.60141500  0.93289300  1.0
  Ni  Ni60  1  0.66519800  0.66837700  0.99857300  1.0
  Ni  Ni61  1  0.33312900  0.53348500  0.86591200  1.0
  Ni  Ni62  1  0.99988200  0.40002900  0.73591500  1.0
  Ni  Ni63  1  0.66732700  0.46796600  0.79986600  1.0
  Ni  Ni64  1  0.33333200  0.33648200  0.66669600  1.0
  Ni  Ni65  1  0.00378400  0.20348600  0.53196000  1.0
  Ni  Ni66  1  0.66257500  0.27056700  0.60073000  1.0
  Ni  Ni67  1  0.33524200  0.13323300  0.46710100  1.0
  Ni  Ni68  1  0.00183900  0.99811400  0.33151400  1.0
  Ni  Ni69  1  0.66443700  0.06636800  0.39977600  1.0
  Ni  Ni70  1  0.32973800  0.93303100  0.26516400  1.0
  Ni  Ni71  1  0.00302200  0.79969800  0.13227800  1.0
  Ni  Ni72  1  0.66766000  0.86599600  0.19739900  1.0
  Ni  Ni73  1  0.99903700  0.19995700  0.03107600  1.0
  Ni  Ni74  1  0.66334500  0.26822400  0.09551200  1.0
  Ni  Ni75  1  0.33424300  0.13542400  0.96688300  1.0
  Ni  Ni76  1  0.99678000  0.99758900  0.83484100  1.0
  Ni  Ni77  1  0.67059800  0.06843200  0.90062300  1.0
  Ni  Ni78  1  0.33258300  0.93236500  0.76527300  1.0
  Ni  Ni79  1  0.99982400  0.79808800  0.63696900  1.0
  Ni  Ni80  1  0.66751200  0.86326500  0.70320600  1.0
  Mo  Mo81  1  0.66488400  0.86546900  0.36632600  1.0
  Mo  Mo82  1  0.33521600  0.93267600  0.93336700  1.0
  Mo  Mo83  1  0.00023000  0.59933800  0.60085700  1.0
  Mo  Mo84  1  0.32443500  0.33662600  0.33459500  1.0
  Mo  Mo85  1  0.00798700  0.19912300  0.19682100  1.0
  Mo  Mo86  1  0.66570900  0.26827900  0.26519800  1.0
  Mo  Mo87  1  0.99850900  0.20029500  0.70074300  1.0
  Mo  Mo88  1  0.00768100  0.99679400  0.49924600  1.0
  Mo  Mo89  1  0.66158200  0.06777500  0.56992700  1.0

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