TbYUP3

High-Entropy Materials HEA

MP-ID: mp-3248654 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TbYUP3

MP-ID

mp-3248654

Elements

Sites

Density

6.9909

g/cm³

Volume

137.48

Å³

Cell a

6.9767

Cell b

6.9767

Cell c

6.9767

α Angle

146.70

β Angle

131.92

γ Angle

59.74

Space Group

Imm2

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
14.64	6.0499	12.6	(1,1,-1)
17.24	5.1447	16.9	(1,0,0)
23.44	3.7960	8.4	(1,0,-1)
27.11	3.2893	65.2	(2,1,-1)
27.27	3.2700	32.1	(1,-1,0)
27.27	3.2700	32.1	(0,0,1)
29.53	3.0250	2.3	(2,2,-2)
31.09	2.8767	8.8	(2,0,-1)
31.48	2.8421	50.1	(1,-1,1)
31.51	2.8393	100.0	(2,1,-2)
34.88	2.5724	3.4	(2,0,0)
39.61	2.2751	2.3	(2,-1,0)
39.61	2.2751	2.3	(1,0,1)
40.51	2.2266	2.3	(3,2,-2)
40.63	2.2206	3.3	(3,1,-2)
40.63	2.2206	1.1	(2,2,-3)
43.70	2.0713	1.7	(3,1,-1)
43.73	2.0702	2.0	(3,2,-3)
44.95	2.0166	18.6	(3,3,-3)
45.14	2.0087	36.7	(3,0,-1)
45.14	2.0087	36.7	(2,1,0)
45.37	1.9989	18.1	(1,-1,-1)
47.93	1.8980	1.5	(2,0,-2)
48.64	1.8719	1.4	(2,-1,1)

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Energy Properties

Formation Energy/atom

-1.68656

eV/atom

Energy/atom

-28.10128

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1013

eV/atom

Volume/atom

22.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5933

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.3732

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.285%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4852

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.689

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248654

Reference Citation

The crystal structure and related material properties of TbYUP3 were obtained from the Materials Project database (MP-ID: mp-3248654, 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_TbYUP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97670924
_cell_length_b   6.97670905
_cell_length_c   6.97670860
_cell_angle_alpha   146.70192995
_cell_angle_beta   131.92151595
_cell_angle_gamma   59.73913546
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYUP3
_chemical_formula_sum   'Tb1 Y1 U1 P3'
_cell_volume   137.47695314
_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  0.33377211  0.33377211  0.00000000  1.0
  Y  Y1  1  0.66625759  0.66625759  1.00000000  1.0
  U  U2  1  0.99994883  0.99994883  1.00000000  1.0
  P  P3  1  0.50023969  0.00023969  0.50000000  1.0
  P  P4  1  0.16476420  0.66476420  0.50000000  1.0
  P  P5  1  0.83501658  0.33501658  0.50000000  1.0

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