Be6Tc3Ni2W

高熵材料 HEA

MP-ID: mp-3294836 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Be6Tc3Ni2W

MP-ID

mp-3294836

Elements

Sites

Density

8.7878

g/cm³

Volume

122.69

Å³

Cell a

4.4641

Cell b

4.4641

Cell c

7.1092

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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
12.45	7.1092	12.2	(0,0,0,1)
23.01	3.8660	26.2	(1,0,-1,0)
25.05	3.5546	75.9	(0,0,0,2)
26.24	3.3963	80.3	(1,0,-1,1)
34.27	2.6167	8.6	(1,0,-1,2)
40.41	2.2320	46.8	(2,-1,-1,0)
40.41	2.2320	93.7	(1,1,-2,0)
42.45	2.1295	2.8	(2,-1,-1,1)
42.45	2.1295	1.4	(1,1,-2,1)
44.86	2.0204	100.0	(1,0,-1,3)
47.01	1.9330	1.8	(2,-2,0,0)
47.01	1.9330	3.7	(2,0,-2,0)
48.14	1.8903	96.7	(2,-1,-1,2)
48.82	1.8653	7.3	(2,-2,0,1)
48.82	1.8653	14.5	(2,0,-2,1)
54.00	1.6982	2.2	(2,0,-2,2)
56.65	1.6248	1.2	(2,-1,-1,3)
57.03	1.6148	10.1	(1,0,-1,4)
61.95	1.4979	10.3	(2,-2,0,3)
61.95	1.4979	20.6	(2,0,-2,3)
63.69	1.4612	1.2	(3,-2,-1,0)
63.69	1.4612	2.3	(3,-1,-2,0)
65.18	1.4313	6.4	(3,-1,-2,1)
65.18	1.4313	6.4	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.40320

eV/atom

Energy/atom

-15.34095

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3410

eV/atom

Volume/atom

10.22

Å³

c/a Ratio

1.5925

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

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

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

2.0280

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2376

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.748

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294836

Reference Citation

The crystal structure and related material properties of Be6Tc3Ni2W were obtained from the Materials Project database (MP-ID: mp-3294836, 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_Be6Tc3Ni2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46406619
_cell_length_b   4.46406611
_cell_length_c   7.10922821
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be6Tc3Ni2W
_chemical_formula_sum   'Be6 Tc3 Ni2 W1'
_cell_volume   122.69144910
_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  0.83009113  0.16990887  0.25152622  1.0
  Be  Be1  1  0.83009113  0.66018226  0.25152622  1.0
  Be  Be2  1  0.33981774  0.16990887  0.25152622  1.0
  Be  Be3  1  0.16974821  0.83025179  0.74949985  1.0
  Be  Be4  1  0.16974821  0.33949442  0.74949985  1.0
  Be  Be5  1  0.66050558  0.83025179  0.74949985  1.0
  Tc  Tc6  1  0.33333300  0.66666700  0.43060346  1.0
  Tc  Tc7  1  0.66666700  0.33333300  0.56934824  1.0
  Tc  Tc8  1  0.66666700  0.33333300  0.92550084  1.0
  Ni  Ni9  1  0.00000000  0.00000000  0.50256121  1.0
  Ni  Ni10  1  0.00000000  0.00000000  0.00254982  1.0
  W  W11  1  0.33333300  0.66666700  0.06636123  1.0

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