Be8V2TcW

高熵材料 HEA

MP-ID: mp-3293917 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Be8V2TcW

MP-ID

mp-3293917

Elements

Sites

Density

6.4349

g/cm³

Volume

117.63

Å³

Cell a

4.3649

Cell b

4.3649

Cell c

7.1289

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
12.42	7.1289	21.1	(0,0,0,1)
23.53	3.7801	60.9	(1,0,-1,0)
23.53	3.7801	30.5	(0,1,-1,0)
24.98	3.5644	56.5	(0,0,0,2)
26.69	3.3397	93.0	(1,0,-1,1)
26.69	3.3397	46.5	(0,1,-1,1)
34.59	2.5933	49.9	(1,0,-1,2)
37.86	2.3763	1.5	(0,0,0,3)
41.37	2.1825	29.2	(2,-1,-1,0)
41.37	2.1825	58.4	(1,1,-2,0)
43.36	2.0869	4.6	(2,-1,-1,1)
43.36	2.0869	2.3	(1,-2,1,1)
45.06	2.0118	100.0	(1,0,-1,3)
48.14	1.8901	5.6	(2,0,-2,0)
48.14	1.8901	11.2	(2,-2,0,0)
48.94	1.8613	24.6	(2,-1,-1,2)
48.94	1.8613	49.2	(1,1,-2,2)
49.92	1.8270	22.7	(2,0,-2,1)
49.92	1.8269	11.3	(0,2,-2,1)
51.26	1.7822	3.9	(0,0,0,4)
54.99	1.6698	7.2	(2,0,-2,2)
54.99	1.6698	3.6	(0,2,-2,2)
57.14	1.6120	6.7	(1,0,-1,4)
57.32	1.6074	2.0	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.37317

eV/atom

Energy/atom

-12.05778

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0578

eV/atom

Volume/atom

9.80

Å³

c/a Ratio

1.6332

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

1.6705

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.298%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2258

smaller = more stable mixing

VEC

3.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.366

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293917

Reference Citation

The crystal structure and related material properties of Be8V2TcW were obtained from the Materials Project database (MP-ID: mp-3293917, 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_Be8V2TcW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36491955
_cell_length_b   4.36491854
_cell_length_c   7.12887531
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be8V2TcW
_chemical_formula_sum   'Be8 V2 Tc1 W1'
_cell_volume   117.62619181
_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  0.00000000  0.00000000  0.00225501  1.0
  Be  Be1  1  0.00000000  0.00000000  0.50138345  1.0
  Be  Be2  1  0.82981047  0.65962293  0.24956555  1.0
  Be  Be3  1  0.17031631  0.82968369  0.75037320  1.0
  Be  Be4  1  0.65936938  0.82968369  0.75037320  1.0
  Be  Be5  1  0.34037707  0.17018953  0.24956555  1.0
  Be  Be6  1  0.82981047  0.17018953  0.24956555  1.0
  Be  Be7  1  0.17031631  0.34063062  0.75037320  1.0
  V  V8  1  0.66666700  0.33333300  0.93785520  1.0
  V  V9  1  0.33333300  0.66666700  0.43231361  1.0
  Tc  Tc10  1  0.33333300  0.66666700  0.06285282  1.0
  W  W11  1  0.66666700  0.33333300  0.56352465  1.0

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