NbCrO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758053 · Space group: I4_1md (#109)

Materials Project API

Basic Information

Formula

NbCrO4

MP-ID

mp-758053

Elements

Sites

Density

5.2414

g/cm³

Volume

132.37

Å³

Cell a

5.5706

Cell b

5.5706

Cell c

5.5706

α Angle

72.87

β Angle

107.13

γ Angle

65.74

Space Group

I4_1md

Point Group

4mm

Crystal System

Tetragonal

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 24)

2θ	d (Å)	I	hkl
19.89	4.4637	6.9	(0,1,1)
19.89	4.4637	13.9	(1,0,-1)
19.89	4.4637	6.9	(0,1,0)
26.95	3.3083	100.0	(1,1,1)
26.95	3.3083	100.0	(1,1,-1)
33.72	2.6579	1.9	(0,1,2)
33.72	2.6579	3.9	(1,0,-2)
33.72	2.6579	3.9	(2,1,0)
33.72	2.6579	1.9	(0,1,-1)
33.72	2.6579	1.9	(2,1,-1)
33.72	2.6579	1.9	(1,2,0)
35.35	2.5394	31.7	(1,-1,-2)
35.35	2.5394	63.4	(2,0,-1)
35.35	2.5394	31.7	(0,2,1)
38.48	2.3393	14.6	(0,0,2)
38.48	2.3393	14.6	(2,2,0)
40.42	2.2318	4.4	(0,2,2)
40.42	2.2318	8.7	(2,0,-2)
40.42	2.2318	4.4	(0,2,0)
43.24	2.0924	1.4	(1,1,2)
43.24	2.0924	1.4	(2,2,1)
43.24	2.0924	1.4	(1,1,-2)
43.24	2.0924	1.4	(2,2,-1)
43.69	2.0720	1.0	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.74960

eV/atom

Energy/atom

-9.34064

eV/atom

Energy above Hull

0.0064

eV/atom

Uncorrected Energy

-13.2315

eV/atom

Volume/atom

11.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.045330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

7.9587

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8534

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.621

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (6)

aaaclsms aaadqdjl aaadvcoj aaaelryh aaaepmjx aaafazqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758053

Reference Citation

The crystal structure and related material properties of NbCrO4 were obtained from the Materials Project database (MP-ID: mp-758053, 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_NbCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57055069
_cell_length_b   5.57054898
_cell_length_c   5.57055778
_cell_angle_alpha   72.86725807
_cell_angle_beta   107.13264135
_cell_angle_gamma   65.74309285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrO4
_chemical_formula_sum   'Nb2 Cr2 O8'
_cell_volume   132.36552271
_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
  Nb  Nb0  1  0.26308897  0.23691218  0.49999800  1.0
  Nb  Nb1  1  0.01309142  0.98690826  -0.00000116  1.0
  Cr  Cr2  1  0.75166450  0.74833402  0.50000024  1.0
  Cr  Cr3  1  0.50166844  0.49833254  0.00000030  1.0
  O  O4  1  0.55120975  0.25422236  0.80543220  1.0
  O  O5  1  0.04653326  0.75315434  0.79968780  1.0
  O  O6  1  0.99577536  0.30965692  0.69456840  1.0
  O  O7  1  0.49684427  0.80284294  0.70031258  1.0
  O  O8  1  0.99577587  0.69879179  0.30543276  1.0
  O  O9  1  0.49684389  0.20346826  0.29968770  1.0
  O  O10  1  0.44715998  0.75315353  0.20031337  1.0
  O  O11  1  0.94034429  0.25422286  0.19456779  1.0

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