Be2HgTe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631516 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Be2HgTe

MP-ID

mp-631516

Elements

Sites

Density

7.7187

g/cm³

Volume

74.48

Å³

Cell a

4.7227

Cell b

4.7227

Cell c

4.7227

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 13)

2θ	d (Å)	I	hkl
23.07	3.8561	10.7	(1,1,1)
26.69	3.3394	100.0	(1,1,0)
38.11	2.3613	92.6	(2,1,1)
45.02	2.0138	6.3	(2,2,1)
47.14	1.9280	29.3	(2,2,2)
54.99	1.6697	16.0	(2,2,0)
60.42	1.5322	2.8	(3,2,2)
62.16	1.4934	38.6	(3,2,1)
68.87	1.3633	32.9	(3,3,2)
73.71	1.2854	2.2	(3,3,3)
81.53	1.1807	10.5	(4,2,2)
86.14	1.1289	2.4	(4,3,2)
87.67	1.1131	19.6	(4,3,3)

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Energy Properties

Formation Energy/atom

0.70396

eV/atom

Energy/atom

-2.02900

eV/atom

Energy above Hull

0.9891

eV/atom

Uncorrected Energy

-1.9235

eV/atom

Volume/atom

18.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

12.4259

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.356%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2426

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.709

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.229

Family

Be-rich Multi-Component

Matrix Element

Be · 0.500

Related Tasks

Related computation task IDs (5)

aaadnunk aaadwnci aaadyjbk aaaetgns aaafcuqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631516

Reference Citation

The crystal structure and related material properties of Be2HgTe were obtained from the Materials Project database (MP-ID: mp-631516, 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_Be2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72267285
_cell_length_b   4.72267285
_cell_length_c   4.72267285
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2HgTe
_chemical_formula_sum   'Be2 Hg1 Te1'
_cell_volume   74.48153000
_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
  Be  Be0  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be1  1  0.25000000  0.25000000  0.25000000  1.0
  Hg  Hg2  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te3  1  0.50000000  0.50000000  0.50000000  1.0

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