NaCr6O11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780132 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

NaCr6O11

MP-ID

mp-780132

Elements

Sites

Density

4.4433

g/cm³

Volume

381.91

Å³

Cell a

5.8248

Cell b

5.8235

Cell c

12.9997

α Angle

89.93

β Angle

90.03

γ Angle

119.99

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
13.62	6.4999	97.9	(0,0,0,2)
17.58	5.0448	4.8	(1,0,-1,0)
17.58	5.0437	9.3	(1,-1,0,0)
18.87	4.7038	21.3	(1,-1,0,-1)
18.87	4.7031	21.6	(1,0,-1,1)
18.88	4.7006	21.9	(1,-1,0,1)
22.30	3.9867	33.1	(1,-1,0,-2)
22.31	3.9853	32.8	(1,0,-1,2)
22.32	3.9828	32.6	(1,-1,0,2)
27.12	3.2884	10.1	(1,-1,0,-3)
27.13	3.2871	10.0	(1,0,-1,3)
27.14	3.2851	10.2	(1,-1,0,3)
27.44	3.2499	55.1	(0,0,0,4)
30.70	2.9124	58.1	(2,-1,-1,0)
30.71	2.9117	29.1	(1,-2,1,0)
32.77	2.7332	99.8	(1,-1,0,-4)
32.78	2.7321	100.0	(1,0,-1,4)
32.80	2.7306	98.8	(1,-1,0,4)
33.71	2.6585	35.5	(1,-2,1,-2)
33.72	2.6584	71.0	(2,-1,-1,-2)
33.73	2.6572	70.1	(2,-1,-1,2)
33.74	2.6561	34.6	(1,-2,1,2)
35.59	2.5224	27.1	(2,0,-2,0)
35.60	2.5218	54.8	(2,-2,0,0)

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Energy Properties

Formation Energy/atom

-2.14841

eV/atom

Energy/atom

-8.46439

eV/atom

Energy above Hull

0.0656

eV/atom

Uncorrected Energy

-7.3782

eV/atom

Volume/atom

10.61

Å³

c/a Ratio

2.2318

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

30.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.078550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.611

Element Family

Metalloid-Nonmetal

Solute Fraction

0.389

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8818

J/mol·K

Ω Parameter

5.3642

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.811%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9323

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.002

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7534

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.564

Family

O-rich Multi-Component

Matrix Element

O · 0.611

Related Tasks

Related computation task IDs (1)

aaabskbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780132

Reference Citation

The crystal structure and related material properties of NaCr6O11 were obtained from the Materials Project database (MP-ID: mp-780132, 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_NaCr6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82480599
_cell_length_b   5.82348875
_cell_length_c   12.99973225
_cell_angle_alpha   89.93269127
_cell_angle_beta   90.03364240
_cell_angle_gamma   119.99251728
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr6O11
_chemical_formula_sum   'Na2 Cr12 O22'
_cell_volume   381.91101705
_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
  Na  Na0  1  0.33187173  0.66594243  0.25384275  1.0
  Na  Na1  1  0.66812827  0.33406970  0.75384275  1.0
  Cr  Cr2  1  0.00010991  0.50003645  0.00043032  1.0
  Cr  Cr3  1  0.33373326  0.66688637  0.75030863  1.0
  Cr  Cr4  1  0.99969684  0.00014332  0.14581623  1.0
  Cr  Cr5  1  0.99971944  0.99967313  0.35494277  1.0
  Cr  Cr6  1  0.00030316  0.00044648  0.64581623  1.0
  Cr  Cr7  1  0.00028056  -0.00004630  0.85494277  1.0
  Cr  Cr8  1  0.49998338  -0.00006409  0.00043602  1.0
  Cr  Cr9  1  0.50002489  0.50000723  0.00042786  1.0
  Cr  Cr10  1  0.50001662  0.49995253  0.50043602  1.0
  Cr  Cr11  1  0.66626674  0.33315311  0.25030863  1.0
  Cr  Cr12  1  0.49997511  -0.00001866  0.50042786  1.0
  Cr  Cr13  1  0.99989009  0.49992654  0.50043032  1.0
  O  O14  1  0.15382672  0.84740293  0.75030197  1.0
  O  O15  1  0.17348588  0.82467402  0.42237725  1.0
  O  O16  1  0.17470841  0.82530204  0.07853912  1.0
  O  O17  1  0.33332665  0.66678066  0.91310103  1.0
  O  O18  1  0.33328497  0.66651848  0.58771553  1.0
  O  O19  1  0.15385211  0.30643723  0.75036045  1.0
  O  O20  1  0.17512664  0.35034617  0.42174375  1.0
  O  O21  1  0.17308644  0.34799721  0.07794078  1.0
  O  O22  1  0.30584162  0.15292644  0.25033453  1.0
  O  O23  1  0.65225753  0.82704828  0.07770187  1.0
  O  O24  1  0.65133983  0.82478231  0.42259113  1.0
  O  O25  1  0.34866017  0.17344248  0.92259113  1.0
  O  O26  1  0.34774247  0.17479075  0.57770187  1.0
  O  O27  1  0.69415838  0.84708483  0.75033453  1.0
  O  O28  1  0.84617328  0.69357521  0.25030197  1.0
  O  O29  1  0.66671503  0.33323351  0.08771553  1.0
  O  O30  1  0.82529159  0.65059363  0.57853912  1.0
  O  O31  1  0.66667335  0.33345401  0.41310103  1.0
  O  O32  1  0.82651412  0.65118813  0.92237725  1.0
  O  O33  1  0.82691356  0.17491077  0.57794078  1.0
  O  O34  1  0.82487336  0.17521953  0.92174375  1.0
  O  O35  1  0.84614789  0.15258612  0.25036045  1.0

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