Ta4BeGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202103 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Ta4BeGe

MP-ID

mp-3202103

Elements

Sites

Density

14.1439

g/cm³

Volume

94.56

Å³

Cell a

5.0207

Cell b

5.0207

Cell c

5.0207

α Angle

104.16

β Angle

104.16

γ Angle

120.72

Space Group

I422

Point Group

422

Crystal System

Tetragonal

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
20.35	4.3637	4.5	(1,-1,0)
20.35	4.3637	4.5	(0,0,1)
22.99	3.8689	4.4	(1,0,-1)
28.94	3.0856	12.4	(1,-1,1)
36.18	2.4830	28.6	(1,1,-1)
37.27	2.4124	100.0	(2,-1,0)
37.27	2.4124	60.0	(1,0,-2)
41.38	2.1819	2.2	(2,-2,0)
41.38	2.1819	2.2	(0,0,2)
41.86	2.1581	4.0	(2,0,-1)
41.86	2.1581	11.9	(1,1,-2)
46.54	1.9515	7.5	(2,-2,1)
46.54	1.9515	22.6	(2,-2,-1)
46.97	1.9344	20.2	(2,0,-2)
59.96	1.5428	2.4	(2,-2,2)
59.96	1.5428	2.4	(2,-2,-2)
60.32	1.5343	7.5	(3,-1,0)
60.32	1.5343	4.5	(2,0,1)
64.01	1.4546	5.4	(3,-3,0)
64.01	1.4546	5.4	(0,0,3)
65.09	1.4331	8.6	(3,-2,1)
65.09	1.4331	14.3	(2,-1,-3)
65.79	1.4196	7.7	(3,0,-2)
65.79	1.4196	23.1	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.35435

eV/atom

Energy/atom

-35.78390

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.7839

eV/atom

Volume/atom

15.76

Å³

c/a Ratio

1.0000

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 · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.9881

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.863%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1866

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.633

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.667

Related Tasks

Related computation task IDs (1)

aaahaevv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202103

Reference Citation

The crystal structure and related material properties of Ta4BeGe were obtained from the Materials Project database (MP-ID: mp-3202103, 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_Ta4BeGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02068074
_cell_length_b   5.02068027
_cell_length_c   5.02067987
_cell_angle_alpha   104.15700689
_cell_angle_beta   104.15700149
_cell_angle_gamma   120.71982941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4BeGe
_chemical_formula_sum   'Ta4 Be1 Ge1'
_cell_volume   94.56197530
_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  0.15972445  0.65972445  0.81944790  1.0
  Ta  Ta1  1  0.34027555  0.15972445  0.50000000  1.0
  Ta  Ta2  1  0.65972445  0.84027555  0.50000000  1.0
  Ta  Ta3  1  0.84027555  0.34027555  0.18055210  1.0
  Be  Be4  1  0.75000000  0.75000000  0.00000000  1.0
  Ge  Ge5  1  0.25000000  0.25000000  0.00000000  1.0

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