U2CrN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10247 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

U2CrN3

MP-ID

mp-10247

Elements

Sites

Density

12.1968

g/cm³

Volume

77.61

Å³

Cell a

6.6458

Cell b

6.6458

Cell c

6.6458

α Angle

150.93

β Angle

146.91

γ Angle

44.61

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
14.41	6.1485	5.9	(1,1,-1)
24.61	3.6172	46.4	(0,1,-1)
27.71	3.2190	26.2	(1,0,-1)
29.05	3.0742	35.9	(2,2,-2)
32.19	2.7807	91.1	(1,2,-2)
34.67	2.5871	85.2	(2,1,-2)
35.89	2.5023	100.0	(1,-1,0)
38.86	2.3177	4.9	(2,0,-1)
43.90	2.0622	2.8	(2,3,-3)
44.19	2.0495	17.4	(3,3,-3)
45.84	1.9794	3.6	(3,2,-3)
46.81	1.9407	47.0	(3,1,-2)
48.08	1.8923	23.9	(1,-1,1)
55.07	1.6677	15.9	(1,-1,-1)
56.40	1.6313	8.9	(1,-2,1)
57.16	1.6115	11.7	(1,3,-3)
57.87	1.5934	15.7	(3,4,-4)
58.18	1.5856	27.2	(4,2,-3)
59.47	1.5543	13.1	(4,3,-4)
60.20	1.5371	3.2	(4,4,-4)
60.63	1.5274	35.2	(0,3,-2)
61.20	1.5145	8.6	(2,-1,-1)
63.46	1.4659	8.8	(3,1,-3)
65.24	1.4302	26.2	(3,0,-2)

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Energy Properties

Formation Energy/atom

-1.41439

eV/atom

Energy/atom

-35.13833

eV/atom

Energy above Hull

0.0415

eV/atom

Uncorrected Energy

-35.1383

eV/atom

Volume/atom

12.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8240

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.023500

μB/Å³

Elastic Properties

K_VRH

225.315

GPa

G_VRH

98.863

GPa

Young's Modulus E

258.745

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.279

Vickers Hardness Est.

8.209

GPa

Ductility

Brittle

Anisotropy

0.520

Lame λ

159.406

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.2420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.392%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7889

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.437

Family

Interstitial Alloy

Matrix Element

N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5200

Homogeneous Poisson ν

0.3090

Debye Temperature

736.0

Sound Velocity

3,183.6

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (5)

aaadmpzs aaadremw aaaekuhd aaaeutea aaafjiin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10247

Reference Citation

The crystal structure and related material properties of U2CrN3 were obtained from the Materials Project database (MP-ID: mp-10247, 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_U2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64574697
_cell_length_b   6.64574697
_cell_length_c   6.64574697
_cell_angle_alpha   150.93413453
_cell_angle_beta   146.91280820
_cell_angle_gamma   44.61007384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2CrN3
_chemical_formula_sum   'U2 Cr1 N3'
_cell_volume   77.61318167
_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
  U  U0  1  0.64576210  0.64576210  -0.00000000  1.0
  U  U1  1  0.35423790  0.35423790  0.00000000  1.0
  Cr  Cr2  1  0.00000000  0.00000000  -0.00000000  1.0
  N  N3  1  0.83038297  0.83038297  0.00000000  1.0
  N  N4  1  0.16961703  0.16961703  -0.00000000  1.0
  N  N5  1  0.50000000  0.00000000  0.50000000  1.0

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