Tb2UP3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252982 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb2UP3

MP-ID

mp-3252982

Elements

Sites

Density

7.8244

g/cm³

Volume

137.69

Å³

Cell a

6.9820

Cell b

6.9820

Cell c

6.9820

α Angle

146.72

β Angle

131.95

γ Angle

59.71

Space Group

Immm

Point Group

mmm

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
14.63	6.0554	3.6	(1,1,-1)
17.23	5.1468	4.6	(1,0,0)
23.43	3.7976	2.2	(0,1,0)
27.09	3.2916	72.1	(2,1,-1)
27.26	3.2711	70.9	(0,0,1)
31.07	2.8780	1.8	(1,1,0)
31.47	2.8429	50.1	(1,-1,1)
31.49	2.8411	100.0	(1,2,-1)
34.86	2.5734	1.0	(2,0,0)
39.60	2.2758	1.3	(1,0,1)
40.60	2.2220	1.2	(2,2,-1)
44.91	2.0185	18.7	(3,3,-3)
45.12	2.0096	73.8	(2,1,0)
45.35	1.9996	18.2	(1,-1,-1)
53.33	1.7178	11.9	(3,3,-2)
53.33	1.7178	11.9	(2,4,-3)
53.41	1.7156	11.8	(3,0,0)
53.50	1.7127	5.9	(1,-1,2)
53.50	1.7127	5.9	(2,-2,1)
53.63	1.7090	23.4	(1,2,0)
55.86	1.6458	9.8	(4,2,-2)
55.86	1.6458	9.8	(2,4,-4)
56.24	1.6356	9.6	(0,0,2)
56.24	1.6356	9.6	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.68852

eV/atom

Energy/atom

-29.92204

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9220

eV/atom

Volume/atom

22.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5848

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018770

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.807%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5070

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (1)

aaahdccs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252982

Reference Citation

The crystal structure and related material properties of Tb2UP3 were obtained from the Materials Project database (MP-ID: mp-3252982, 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_Tb2UP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98200500
_cell_length_b   6.98200453
_cell_length_c   6.98200454
_cell_angle_alpha   146.71523731
_cell_angle_beta   131.94568881
_cell_angle_gamma   59.70984546
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2UP3
_chemical_formula_sum   'Tb2 U1 P3'
_cell_volume   137.69180373
_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  0.66622235  0.66622235  1.00000000  1.0
  Tb  Tb1  1  0.33377765  0.33377765  0.00000000  1.0
  U  U2  1  0.00000000  0.00000000  0.00000000  1.0
  P  P3  1  0.50000000  0.00000000  0.50000000  1.0
  P  P4  1  0.16463916  0.66463916  0.50000000  1.0
  P  P5  1  0.83536084  0.33536084  0.50000000  1.0

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