Ta2BeFe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202210 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ta2BeFe3

MP-ID

mp-3202210

Elements

Sites

Density

11.8067

g/cm³

Volume

75.73

Å³

Cell a

4.7578

Cell b

4.7400

Cell c

4.7400

α Angle

60.00

β Angle

60.12

γ Angle

60.12

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
22.85	3.8920	3.9	(1,0,0)
22.97	3.8726	24.4	(0,0,1)
22.97	3.8726	48.9	(0,1,0)
26.54	3.3579	3.8	(1,1,0)
37.82	2.3789	100.0	(1,0,-1)
37.97	2.3700	18.1	(0,1,-1)
37.97	2.3700	36.3	(1,2,1)
44.64	2.0298	38.7	(2,1,0)
44.77	2.0242	48.5	(1,1,-1)
44.77	2.0242	24.2	(0,2,1)
44.84	2.0215	43.8	(1,2,0)
44.84	2.0215	21.9	(1,2,2)
46.68	1.9460	3.1	(2,0,0)
46.92	1.9363	3.6	(0,0,2)
46.92	1.9363	7.1	(0,2,0)
54.67	1.6790	2.3	(2,2,0)
54.67	1.6790	4.6	(2,0,2)
59.85	1.5453	1.8	(2,0,-1)
59.85	1.5453	3.6	(3,1,1)
60.01	1.5416	1.0	(1,-2,0)
60.17	1.5380	11.6	(0,2,-1)
68.19	1.3752	10.2	(3,1,0)
68.49	1.3700	5.8	(1,1,-2)
68.49	1.3700	23.2	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.13631

eV/atom

Energy/atom

-24.26328

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2633

eV/atom

Volume/atom

12.62

Å³

c/a Ratio

0.9963

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1200

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.054400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

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

1.2882

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1551

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.766

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (1)

aaahaezy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202210

Reference Citation

The crystal structure and related material properties of Ta2BeFe3 were obtained from the Materials Project database (MP-ID: mp-3202210, 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_Ta2BeFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75782497
_cell_length_b   4.73998928
_cell_length_c   4.73998932
_cell_angle_alpha   60.00000657
_cell_angle_beta   60.12393560
_cell_angle_gamma   60.12392903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BeFe3
_chemical_formula_sum   'Ta2 Be1 Fe3'
_cell_volume   75.72847460
_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
  Ta  Ta0  1  0.99792810  0.00069097  0.00069097  1.0
  Ta  Ta1  1  0.25207190  0.24930903  0.24930903  1.0
  Be  Be2  1  0.12500000  0.62500000  0.62500000  1.0
  Fe  Fe3  1  0.62500000  0.62500000  0.62500000  1.0
  Fe  Fe4  1  0.62500000  0.12500000  0.62500000  1.0
  Fe  Fe5  1  0.62500000  0.62500000  0.12500000  1.0

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