Cr11Ni40Mo9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-766580 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cr11Ni40Mo9

MP-ID

mp-766580

Elements

Sites

Density

9.0524

g/cm³

Volume

693.97

Å³

Cell a

6.2432

Cell b

9.1829

Cell c

12.5845

α Angle

87.45

β Angle

80.19

γ Angle

77.46

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 20)

2θ	d (Å)	I	hkl
7.13	12.4002	3.8	(0,0,1)
12.23	7.2380	1.5	(0,1,-1)
17.33	5.1177	1.0	(0,1,2)
36.86	2.4386	1.4	(1,0,5)
43.49	2.0809	100.0	(3,1,1)
43.51	2.0798	99.5	(1,4,-2)
43.78	2.0676	98.0	(1,-3,-3)
43.92	2.0617	96.3	(1,0,6)
50.25	1.8156	63.7	(2,-3,3)
51.11	1.7871	60.2	(2,4,4)
51.26	1.7822	59.0	(2,1,-5)
74.42	1.2748	18.1	(0,7,1)
74.51	1.2735	18.0	(4,-2,-2)
74.58	1.2725	17.8	(4,1,7)
74.74	1.2702	17.4	(0,4,-8)
74.81	1.2691	17.6	(4,5,-1)
75.81	1.2549	16.8	(0,3,9)
89.73	1.0928	11.2	(5,-2,4)
89.79	1.0923	11.0	(1,-7,5)
89.86	1.0916	11.2	(3,-6,0)

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Energy Properties

Formation Energy/atom

-0.00489

eV/atom

Energy/atom

-14.66694

eV/atom

Energy above Hull

0.0266

eV/atom

Uncorrected Energy

-7.2874

eV/atom

Volume/atom

11.57

Å³

c/a Ratio

2.0157

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0147

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.8659

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1990

J/mol·K

Ω Parameter

2.2979

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1441

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

0.7882

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.818

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (1)

aaaczqyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766580

Reference Citation

The crystal structure and related material properties of Cr11Ni40Mo9 were obtained from the Materials Project database (MP-ID: mp-766580, 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_Cr11Ni40Mo9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24319100
_cell_length_b   9.18292861
_cell_length_c   12.58445597
_cell_angle_alpha   87.45481584
_cell_angle_beta   80.19384543
_cell_angle_gamma   77.46480642
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr11Ni40Mo9
_chemical_formula_sum   'Cr11 Ni40 Mo9'
_cell_volume   693.96815535
_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  0.08875000  0.54529700  0.15461100  1.0
  Cr  Cr1  1  0.50392700  0.25377800  0.25104900  1.0
  Cr  Cr2  1  0.79787400  0.39993200  0.20280200  1.0
  Cr  Cr3  1  0.11104600  0.05489400  0.64606900  1.0
  Cr  Cr4  1  0.01019100  0.50564200  0.49562200  1.0
  Cr  Cr5  1  0.39433900  0.19411200  0.59997600  1.0
  Cr  Cr6  1  0.29995800  0.64845600  0.44949900  1.0
  Cr  Cr7  1  0.60226400  0.80155900  0.40009900  1.0
  Cr  Cr8  1  0.89069200  0.94447200  0.35265400  1.0
  Cr  Cr9  1  0.29815700  0.15036300  0.95015600  1.0
  Cr  Cr10  1  0.50314300  0.75262800  0.74686100  1.0
  Ni  Ni11  1  0.30021300  0.98552800  0.11769100  1.0
  Ni  Ni12  1  0.50405500  0.08264100  0.41836600  1.0
  Ni  Ni13  1  0.39989000  0.53035700  0.27090700  1.0
  Ni  Ni14  1  0.79651900  0.23477600  0.36493600  1.0
  Ni  Ni15  1  0.70227500  0.68127200  0.22154900  1.0
  Ni  Ni16  1  0.09471400  0.38667100  0.31714700  1.0
  Ni  Ni17  1  0.99791900  0.83441800  0.17315200  1.0
  Ni  Ni18  1  0.39944500  0.03419800  0.76487900  1.0
  Ni  Ni19  1  0.29704300  0.48333900  0.61229900  1.0
  Ni  Ni20  1  0.70482700  0.18351000  0.71349100  1.0
  Ni  Ni21  1  0.59819700  0.63810700  0.56292800  1.0
  Ni  Ni22  1  0.00495400  0.33229800  0.66412600  1.0
  Ni  Ni23  1  0.90293700  0.78085300  0.51117500  1.0
  Ni  Ni24  1  0.20071800  0.93092400  0.46708500  1.0
  Ni  Ni25  1  0.59340200  0.13472900  0.07231200  1.0
  Ni  Ni26  1  0.50407600  0.58512500  0.91763700  1.0
  Ni  Ni27  1  0.89964200  0.28444300  0.02057200  1.0
  Ni  Ni28  1  0.79930300  0.73315200  0.86589200  1.0
  Ni  Ni29  1  0.20097200  0.43364400  0.96996300  1.0
  Ni  Ni30  1  0.10173700  0.88526100  0.81326300  1.0
  Ni  Ni31  1  0.89257900  0.11807600  0.18584500  1.0
  Ni  Ni32  1  0.10358300  0.21667300  0.48320400  1.0
  Ni  Ni33  1  0.00233500  0.66625200  0.33449700  1.0
  Ni  Ni34  1  0.39526300  0.36628400  0.43187400  1.0
  Ni  Ni35  1  0.30253200  0.81372900  0.28879200  1.0
  Ni  Ni36  1  0.69720800  0.51951000  0.38364600  1.0
  Ni  Ni37  1  0.60129800  0.96563800  0.23827200  1.0
  Ni  Ni38  1  0.00121800  0.16622500  0.82957800  1.0
  Ni  Ni39  1  0.89882200  0.61508100  0.67693500  1.0
  Ni  Ni40  1  0.30302600  0.31348200  0.77957900  1.0
  Ni  Ni41  1  0.20313600  0.76656900  0.62863900  1.0
  Ni  Ni42  1  0.60174900  0.46857700  0.73059600  1.0
  Ni  Ni43  1  0.49840700  0.91838200  0.58106700  1.0
  Ni  Ni44  1  0.80502000  0.06455200  0.52900600  1.0
  Ni  Ni45  1  0.19640000  0.26927000  0.13482500  1.0
  Ni  Ni46  1  0.09534600  0.71448000  0.98475900  1.0
  Ni  Ni47  1  0.50160500  0.41484000  0.08836800  1.0
  Ni  Ni48  1  0.40109600  0.86707200  0.92908200  1.0
  Ni  Ni49  1  0.80125400  0.56317000  0.03825200  1.0
  Ni  Ni50  1  0.69643500  0.01663400  0.88393700  1.0
  Mo  Mo51  1  0.00303400  0.00315700  0.00011800  1.0
  Mo  Mo52  1  0.19885400  0.10106900  0.30204900  1.0
  Mo  Mo53  1  0.39174400  0.69660300  0.10460700  1.0
  Mo  Mo54  1  0.69884500  0.84941800  0.05304200  1.0
  Mo  Mo55  1  0.70146800  0.35182400  0.54636100  1.0
  Mo  Mo56  1  0.20429200  0.60193700  0.79657500  1.0
  Mo  Mo57  1  0.59496200  0.29839800  0.90169100  1.0
  Mo  Mo58  1  0.90288800  0.44828400  0.84973100  1.0
  Mo  Mo59  1  0.80242200  0.89843800  0.69630800  1.0

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