U2B2CN

High-Entropy Materials HEA

MP-ID: mp-3251844 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

U2B2CN

MP-ID

mp-3251844

Elements

Sites

Density

12.1425

g/cm³

Volume

71.62

Å³

Cell a

6.2313

Cell b

6.2313

Cell c

3.3005

α Angle

90.00

β Angle

90.00

γ Angle

146.02

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.87	5.9594	6.7	(1,-1,0)
25.58	3.4823	63.1	(1,0,0)
29.99	2.9797	58.6	(2,-2,0)
30.97	2.8872	100.0	(1,-1,1)
33.38	2.6843	66.3	(2,-1,0)
37.55	2.3955	93.7	(1,0,1)
40.80	2.2117	4.8	(2,-2,1)
43.45	2.0825	28.3	(2,-1,1)
45.48	1.9944	7.4	(3,-2,0)
45.67	1.9865	5.3	(3,-3,0)
50.10	1.8206	18.3	(1,1,0)
53.70	1.7069	22.8	(3,-2,1)
53.70	1.7069	22.8	(2,-3,1)
53.87	1.7020	21.7	(3,-3,1)
55.70	1.6502	13.4	(0,0,2)
59.50	1.5536	17.7	(3,-1,0)
59.98	1.5424	17.0	(4,-3,0)
60.08	1.5400	33.4	(2,0,1)
62.26	1.4913	12.4	(1,0,2)
62.32	1.4899	5.3	(4,-4,0)
64.55	1.4436	14.0	(2,-2,2)
66.51	1.4058	19.8	(2,-1,2)
66.52	1.4056	1.2	(3,-1,1)
66.52	1.4056	1.2	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.90812

eV/atom

Energy/atom

-33.18358

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.1836

eV/atom

Volume/atom

11.94

Å³

c/a Ratio

0.5297

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6346

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.2177

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5952

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.241

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251844

Reference Citation

The crystal structure and related material properties of U2B2CN were obtained from the Materials Project database (MP-ID: mp-3251844, 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_U2B2CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23128569
_cell_length_b   6.23128531
_cell_length_c   3.30046671
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.02405975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2B2CN
_chemical_formula_sum   'U2 B2 C1 N1'
_cell_volume   71.61793765
_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  0.86163039  0.13836961  0.75000000  1.0
  U  U1  1  0.13649501  0.86350499  0.25000000  1.0
  B  B2  1  0.53384288  0.46615712  0.75000000  1.0
  B  B3  1  0.46441824  0.53558176  0.25000000  1.0
  C  C4  1  0.66619025  0.33380975  0.75000000  1.0
  N  N5  1  0.33742323  0.66257677  0.25000000  1.0

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