UNiB4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972320 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

UNiB4

MP-ID

mp-972320

Elements

Sites

Density

9.4163

g/cm³

Volume

239.81

Å³

Cell a

6.8047

Cell b

6.8047

Cell c

6.8040

α Angle

113.11

β Angle

113.11

γ Angle

102.43

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
20.84	4.2625	51.7	(1,1,-1)
23.72	3.7503	100.0	(1,-1,-1)
23.72	3.7503	100.0	(1,-1,1)
26.83	3.3226	1.5	(0,2,-1)
26.83	3.3226	1.5	(2,0,-1)
26.83	3.3224	1.5	(1,1,0)
26.83	3.3224	1.5	(1,1,-2)
28.60	3.1216	4.9	(1,-2,0)
28.60	3.1216	4.9	(2,-1,0)
28.60	3.1216	4.9	(1,-2,1)
28.60	3.1216	4.9	(2,-1,-1)
28.60	3.1213	4.9	(0,1,1)
28.60	3.1213	4.9	(1,0,1)
28.60	3.1213	4.9	(0,1,-2)
28.60	3.1213	4.9	(1,0,-2)
31.78	2.8157	50.1	(0,2,0)
31.78	2.8157	50.1	(2,0,0)
31.78	2.8156	50.1	(0,2,-2)
31.78	2.8156	50.1	(2,0,-2)
33.73	2.6574	15.3	(1,2,-1)
33.73	2.6574	15.3	(2,1,-1)
33.73	2.6574	15.3	(1,2,-2)
33.73	2.6574	15.3	(2,1,-2)
33.80	2.6521	31.9	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.48350

eV/atom

Energy/atom

-7.78169

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7544

eV/atom

Volume/atom

9.99

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.4786

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

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

0.6778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2410

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadnlcn aaadseux aaaetmap aaafrwvi aaagaaaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972320

Reference Citation

The crystal structure and related material properties of UNiB4 were obtained from the Materials Project database (MP-ID: mp-972320, 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_UNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80465706
_cell_length_b   6.80468146
_cell_length_c   6.80398800
_cell_angle_alpha   113.10574017
_cell_angle_beta   113.10563786
_cell_angle_gamma   102.42784746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UNiB4
_chemical_formula_sum   'U4 Ni4 B16'
_cell_volume   239.80969796
_cell_formula_units_Z   4
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  0.20038308  0.20038492  0.00000082  1.0
  U  U1  1  0.79960857  0.79960733  -0.00000098  1.0
  U  U2  1  0.74999924  0.24999919  0.50000084  1.0
  U  U3  1  0.24999867  0.74999813  0.49999811  1.0
  Ni  Ni4  1  0.50001507  0.27423317  0.77422506  1.0
  Ni  Ni5  1  0.50000768  0.72579052  0.22577533  1.0
  Ni  Ni6  1  0.72579369  0.50001221  0.22577432  1.0
  Ni  Ni7  1  0.27423789  0.50001877  0.77422602  1.0
  B  B8  1  0.11120146  0.27575473  0.38696348  1.0
  B  B9  1  0.88879084  0.72423741  0.61303664  1.0
  B  B10  1  0.88878542  0.27574054  0.16453191  1.0
  B  B11  1  0.11120895  0.72425357  0.83546795  1.0
  B  B12  1  0.72423968  0.88879185  0.61303718  1.0
  B  B13  1  0.27575555  0.11120259  0.38696337  1.0
  B  B14  1  0.72425161  0.11120666  0.83546919  1.0
  B  B15  1  0.27573664  0.88878198  0.16453089  1.0
  B  B16  1  0.42251140  0.42251645  0.53828627  1.0
  B  B17  1  0.88423057  0.88422657  0.46171391  1.0
  B  B18  1  0.57749348  0.11574714  0.00000061  1.0
  B  B19  1  0.11574651  0.57749416  -0.00000050  1.0
  B  B20  1  0.57748144  0.57748401  0.46171210  1.0
  B  B21  1  0.11577144  0.11576764  0.53828764  1.0
  B  B22  1  0.88425252  0.42249831  0.00000072  1.0
  B  B23  1  0.42249860  0.88425214  -0.00000086  1.0

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