Ta3BeN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200942 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ta3BeN

MP-ID

mp-3200942

Elements

Sites

Density

14.2563

g/cm³

Volume

131.82

Å³

Cell a

5.4509

Cell b

5.4509

Cell c

7.9746

α Angle

90.00

β Angle

90.00

γ Angle

146.20

Space Group

Cmcm

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
17.00	5.2155	6.6	(1,-1,0)
22.30	3.9873	7.5	(0,0,2)
28.17	3.1676	25.1	(1,-1,2)
29.45	3.0325	2.1	(1,0,0)
31.56	2.8345	42.6	(1,0,1)
34.39	2.6077	30.7	(2,-2,0)
36.24	2.4786	28.3	(2,-2,1)
37.25	2.4138	100.0	(1,0,2)
37.99	2.3683	94.7	(1,-1,3)
38.43	2.3423	72.1	(2,-1,0)
40.12	2.2474	44.7	(2,-1,1)
41.37	2.1824	19.5	(2,-2,2)
44.88	2.0196	18.7	(2,-1,2)
45.37	1.9990	20.2	(1,0,3)
45.50	1.9937	6.8	(0,0,4)
48.91	1.8622	3.7	(1,-1,4)
53.98	1.6986	9.4	(3,-3,1)
55.13	1.6659	8.5	(1,0,4)
57.74	1.5968	7.3	(3,-2,2)
57.86	1.5936	12.4	(3,-3,2)
58.22	1.5847	21.3	(1,1,0)
60.72	1.5252	5.1	(1,-1,5)
61.03	1.5182	2.2	(2,-1,4)
63.87	1.4574	46.2	(3,-2,3)

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Energy Properties

Formation Energy/atom

-0.76498

eV/atom

Energy/atom

-32.61342

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6134

eV/atom

Volume/atom

13.18

Å³

c/a Ratio

1.4630

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.600

Element Family

5d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.605%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6096

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-80.687

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Ta · 0.600

Related Tasks

Related computation task IDs (1)

aaahadde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200942

Reference Citation

The crystal structure and related material properties of Ta3BeN were obtained from the Materials Project database (MP-ID: mp-3200942, 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_Ta3BeN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45091977
_cell_length_b   5.45091977
_cell_length_c   7.97460249
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.19742531
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3BeN
_chemical_formula_sum   'Ta6 Be2 N2'
_cell_volume   131.82063876
_cell_formula_units_Z   2
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  0.93635701  0.06364299  0.25000000  1.0
  Ta  Ta1  1  0.06364299  0.93635701  0.75000000  1.0
  Ta  Ta2  1  0.64099542  0.35900458  0.43991508  1.0
  Ta  Ta3  1  0.35900458  0.64099542  0.56008492  1.0
  Ta  Ta4  1  0.64099542  0.35900458  0.06008492  1.0
  Ta  Ta5  1  0.35900458  0.64099542  0.93991508  1.0
  Be  Be6  1  0.26065465  0.73934535  0.25000000  1.0
  Be  Be7  1  0.73934535  0.26065465  0.75000000  1.0
  N  N8  1  0.00000000  0.00000000  0.50000000  1.0
  N  N9  1  0.00000000  0.00000000  0.00000000  1.0

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