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U2CrN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Basic Information

Formula
U2CrN3
MP-ID
mp-10247
Elements
3
Sites
6
Density
12.1968
g/cm³
Volume
77.61
ų
Cell a
6.6458
Å
Cell b
6.6458
Å
Cell c
6.6458
Å
α Angle
150.93
°
β Angle
146.91
°
γ Angle
44.61
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.8240
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.023500
μB/ų

Elastic Properties

KVRH
225.315
GPa
GVRH
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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.437
Family
Interstitial Alloy
Matrix Element
N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5200
Homogeneous Poisson ν
0.3090
Debye Temperature
736.0
K
Sound Velocity
3,183.6
m/s
Homogeneity
0.3090

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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