Tb3UCN3

High-Entropy Materials HEA

MP-ID: mp-3246857 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb3UCN3

MP-ID

mp-3246857

Elements

Sites

Density

10.5721

g/cm³

Volume

120.76

Å³

Cell a

6.9927

Cell b

9.2745

Cell c

6.0517

α Angle

29.25

β Angle

54.71

γ Angle

40.73

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
17.96	4.9395	1.9	(0,1,1)
20.00	4.4395	2.8	(1,1,0)
20.16	4.4037	4.3	(1,0,0)
25.48	3.4962	2.0	(0,1,0)
31.35	2.8537	100.0	(2,1,0)
31.35	2.8537	100.0	(0,0,1)
32.62	2.7450	1.1	(1,0,-1)
36.15	2.4848	46.2	(2,3,1)
36.38	2.4697	44.9	(0,2,2)
36.53	2.4598	44.9	(2,1,1)
52.22	1.7517	31.6	(2,1,-1)
52.34	1.7481	15.8	(0,2,0)
52.34	1.7481	15.8	(4,4,2)
52.51	1.7428	15.5	(2,-1,-1)
52.51	1.7428	15.5	(2,3,3)
62.03	1.4962	22.9	(2,3,0)
62.03	1.4962	7.6	(4,6,3)
62.34	1.4896	15.2	(2,-1,-2)
62.34	1.4896	7.6	(0,2,3)
62.34	1.4896	7.6	(2,5,4)
62.54	1.4852	7.4	(2,-1,0)
62.54	1.4852	14.9	(4,2,1)
62.54	1.4852	7.4	(4,4,3)
65.41	1.4268	16.0	(4,2,0)

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Energy Properties

Formation Energy/atom

-1.53992

eV/atom

Energy/atom

-27.90927

eV/atom

Energy above Hull

0.0067

eV/atom

Uncorrected Energy

-27.9093

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

0.8654

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2555

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4381

J/mol·K

Ω Parameter

9.7181

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.724%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8907

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.384

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246857

Reference Citation

The crystal structure and related material properties of Tb3UCN3 were obtained from the Materials Project database (MP-ID: mp-3246857, 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_Tb3UCN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99274430
_cell_length_b   9.27447404
_cell_length_c   6.05167310
_cell_angle_alpha   29.24740931
_cell_angle_beta   54.70736234
_cell_angle_gamma   40.73016749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3UCN3
_chemical_formula_sum   'Tb3 U1 C1 N3'
_cell_volume   120.75954888
_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
  Tb  Tb0  1  0.24767106  0.50000000  0.00465788  1.0
  Tb  Tb1  1  0.75232894  0.50000000  0.99534212  1.0
  Tb  Tb2  1  0.50000000  0.00000000  0.00000000  1.0
  U  U3  1  0.00000000  0.00000000  0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0
  N  N5  1  0.23024182  1.00000000  0.53951336  1.0
  N  N6  1  0.00000000  0.50000000  0.50000000  1.0
  N  N7  1  0.76975818  0.00000000  0.46048664  1.0

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