HfBe4Tc

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201836 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HfBe4Tc

MP-ID

mp-3201836

Elements

Sites

Density

7.7730

g/cm³

Volume

66.77

Å³

Cell a

4.5537

Cell b

4.5537

Cell c

4.5537

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
23.93	3.7180	100.0	(1,0,0)
23.93	3.7180	33.3	(1,1,1)
27.70	3.2199	7.1	(1,0,1)
27.70	3.2199	3.6	(1,1,0)
39.58	2.2768	76.7	(1,0,-1)
39.58	2.2768	38.4	(2,1,1)
46.79	1.9417	28.5	(1,-1,1)
46.79	1.9417	42.7	(2,0,1)
46.79	1.9417	14.2	(2,1,0)
49.00	1.8590	1.8	(2,0,0)
57.22	1.6100	11.0	(2,0,2)
57.22	1.6100	5.5	(2,2,0)
62.91	1.4774	14.2	(2,-1,0)
62.91	1.4774	7.1	(2,0,-1)
62.91	1.4774	7.1	(3,1,1)
64.74	1.4400	2.2	(2,-1,1)
64.74	1.4400	1.4	(2,1,-1)
71.81	1.3145	13.2	(1,0,3)
71.81	1.3145	13.2	(3,0,1)
71.81	1.3145	9.9	(3,2,3)
71.81	1.3145	3.3	(3,3,2)
76.93	1.2394	3.3	(2,-1,2)
76.93	1.2394	11.5	(0,3,0)
76.93	1.2394	4.9	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.39035

eV/atom

Energy/atom

-15.13501

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1350

eV/atom

Volume/atom

11.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3696

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.667

Element Family

Alkali-AlkEarth

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

2.5557

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.470%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1738

smaller = more stable mixing

VEC

2.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.257

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Be-rich Multi-Component

Matrix Element

Be · 0.667

Related Tasks

Related computation task IDs (1)

aaahaelo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201836

Reference Citation

The crystal structure and related material properties of HfBe4Tc were obtained from the Materials Project database (MP-ID: mp-3201836, 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_HfBe4Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55365082
_cell_length_b   4.55365107
_cell_length_c   4.55365196
_cell_angle_alpha   60.00000793
_cell_angle_beta   60.00000613
_cell_angle_gamma   60.00001839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe4Tc
_chemical_formula_sum   'Hf1 Be4 Tc1'
_cell_volume   66.76739258
_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
  Hf  Hf0  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be1  1  0.12677572  0.12677572  0.12677572  1.0
  Be  Be2  1  0.61967284  0.12677572  0.12677572  1.0
  Be  Be3  1  0.12677572  0.61967284  0.12677572  1.0
  Be  Be4  1  0.12677572  0.12677572  0.61967284  1.0
  Tc  Tc5  1  0.50000000  0.50000000  0.50000000  1.0

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