BeNi2B5W6

高熵材料 HEA

MP-ID: mp-3293843 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

BeNi2B5W6

MP-ID

mp-3293843

Elements

Sites

Density

14.5983

g/cm³

Volume

146.00

Å³

Cell a

3.1974

Cell b

4.5201

Cell c

10.7997

α Angle

89.98

β Angle

90.00

γ Angle

69.29

Space Group

Point Group

Crystal System

Monoclinic

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
16.42	5.3998	4.5	(0,0,2)
21.01	4.2279	6.7	(0,1,0)
22.58	3.9376	9.0	(0,1,1)
22.59	3.9364	9.0	(0,1,-1)
26.77	3.3296	20.0	(0,1,2)
26.79	3.3282	21.4	(0,1,-2)
29.88	2.9908	22.2	(1,0,0)
31.03	2.8824	43.1	(1,0,-1)
31.03	2.8822	41.8	(1,0,1)
32.66	2.7415	10.4	(0,1,3)
32.68	2.7404	7.1	(0,1,-3)
33.18	2.6999	3.3	(0,0,4)
34.27	2.6164	14.1	(1,0,-2)
34.28	2.6161	13.4	(1,0,2)
39.16	2.3006	48.7	(1,0,-3)
39.16	2.3003	54.1	(1,0,3)
39.60	2.2760	68.9	(0,1,4)
39.61	2.2751	71.6	(0,1,-4)
42.77	2.1144	100.0	(1,-1,0)
42.78	2.1140	40.5	(0,2,0)
43.62	2.0751	11.1	(1,-1,-1)
43.62	2.0749	11.8	(1,-1,1)
43.63	2.0748	7.4	(0,2,1)
43.63	2.0744	6.7	(0,2,-1)

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Energy Properties

Formation Energy/atom

-0.41443

eV/atom

Energy/atom

-27.07442

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.0744

eV/atom

Volume/atom

10.43

Å³

c/a Ratio

3.3776

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.357

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

0.6204

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.587%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2342

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.618

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293843

Reference Citation

The crystal structure and related material properties of BeNi2B5W6 were obtained from the Materials Project database (MP-ID: mp-3293843, 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_BeNi2B5W6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19743676
_cell_length_b   4.52009664
_cell_length_c   10.79968414
_cell_angle_alpha   89.97724083
_cell_angle_beta   90.00000000
_cell_angle_gamma   69.28674798
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi2B5W6
_chemical_formula_sum   'Be1 Ni2 B5 W6'
_cell_volume   145.99585868
_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  0.91695404  0.16609092  0.09998696  1.0
  Ni  Ni1  1  0.50380120  0.99239660  0.99390262  1.0
  Ni  Ni2  1  0.49890992  0.00218015  0.50096604  1.0
  B  B3  1  0.78934918  0.42130264  0.25247703  1.0
  B  B4  1  0.91098148  0.17803704  0.39667677  1.0
  B  B5  1  0.08719867  0.82560365  0.60428729  1.0
  B  B6  1  0.20833382  0.58333236  0.74993869  1.0
  B  B7  1  0.08726440  0.82547120  0.89699838  1.0
  W  W8  1  0.20972928  0.58054245  0.10989295  1.0
  W  W9  1  0.50042507  0.99914887  0.25312821  1.0
  W  W10  1  0.21052535  0.57894830  0.39416623  1.0
  W  W11  1  0.78755767  0.42488367  0.60818385  1.0
  W  W12  1  0.50104097  0.99791706  0.74925391  1.0
  W  W13  1  0.78792496  0.42414909  0.89013807  1.0

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