Tb2UAs3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3247857 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb2UAs3

MP-ID

mp-3247857

Elements

Sites

Density

8.6345

g/cm³

Volume

150.13

Å³

Cell a

7.1825

Cell b

7.1825

Cell c

7.1825

α Angle

146.71

β Angle

131.86

γ Angle

59.79

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
14.22	6.2269	2.4	(1,1,-1)
16.72	5.3013	2.9	(1,0,0)
22.76	3.9075	1.5	(0,1,0)
26.31	3.3871	22.9	(2,1,-1)
26.47	3.3675	11.3	(1,-1,0)
26.47	3.3675	11.3	(0,0,1)
30.17	2.9621	1.8	(2,0,-1)
30.52	2.9293	50.3	(1,-1,1)
30.59	2.9226	100.0	(1,2,-1)
43.61	2.0756	19.0	(3,3,-3)
43.75	2.0689	37.7	(3,0,-1)
43.75	2.0689	37.7	(2,1,0)
44.01	2.0577	18.5	(1,-1,-1)
51.73	1.7671	3.8	(3,0,0)
51.74	1.7670	5.7	(4,2,-3)
51.74	1.7670	1.9	(3,3,-4)
51.82	1.7643	3.8	(2,-2,1)
52.00	1.7586	3.8	(3,0,-2)
52.00	1.7586	3.8	(1,2,0)
54.16	1.6936	10.1	(4,2,-2)
54.16	1.6936	10.1	(2,4,-4)
54.50	1.6838	9.9	(2,-2,0)
54.50	1.6838	9.9	(0,0,2)
63.52	1.4646	6.3	(2,-2,2)

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Energy Properties

Formation Energy/atom

-1.61383

eV/atom

Energy/atom

-32.70008

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7001

eV/atom

Volume/atom

25.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7213

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

20.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5021

smaller = more stable mixing

VEC

5.400

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

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (1)

aaahcunp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247857

Reference Citation

The crystal structure and related material properties of Tb2UAs3 were obtained from the Materials Project database (MP-ID: mp-3247857, 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_Tb2UAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18253662
_cell_length_b   7.18253618
_cell_length_c   7.18253580
_cell_angle_alpha   146.70518026
_cell_angle_beta   131.86251700
_cell_angle_gamma   59.78790184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2UAs3
_chemical_formula_sum   'Tb2 U1 As3'
_cell_volume   150.12917690
_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  0.66587040  0.66587040  1.00000000  1.0
  Tb  Tb1  1  0.33412960  0.33412960  0.00000000  1.0
  U  U2  1  0.00000000  0.00000000  0.00000000  1.0
  As  As3  1  0.50000000  0.00000000  0.50000000  1.0
  As  As4  1  0.16672919  0.66672919  0.50000000  1.0
  As  As5  1  0.83327081  0.33327081  0.50000000  1.0

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