Be8V2IrOs

高熵材料 HEA

MP-ID: mp-3293580 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Be8V2IrOs

MP-ID

mp-3293580

Elements

Sites

Density

8.1665

g/cm³

Volume

113.14

Å³

Cell a

4.3065

Cell b

4.3065

Cell c

7.0443

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
23.86	3.7296	47.6	(1,-1,0,0)
23.86	3.7296	23.8	(1,0,-1,0)
25.29	3.5222	57.3	(0,0,0,2)
27.05	3.2961	100.0	(1,-1,0,1)
27.05	3.2961	50.0	(1,0,-1,1)
35.04	2.5607	39.9	(1,0,-1,2)
41.96	2.1533	25.6	(1,-2,1,0)
41.96	2.1533	51.2	(2,-1,-1,0)
45.66	1.9871	85.9	(1,0,-1,3)
48.84	1.8648	8.6	(2,-2,0,0)
48.84	1.8648	4.3	(2,0,-2,0)
49.62	1.8372	23.3	(1,-2,1,2)
49.62	1.8372	46.7	(2,-1,-1,2)
50.64	1.8027	11.3	(2,-2,0,1)
50.64	1.8027	11.3	(0,2,-2,1)
50.64	1.8027	11.3	(2,0,-2,1)
51.92	1.7611	4.9	(0,0,0,4)
55.78	1.6481	2.9	(2,-2,0,2)
55.78	1.6481	5.8	(2,0,-2,2)
57.91	1.5925	5.6	(1,0,-1,4)
63.73	1.4603	17.1	(2,-2,0,3)
63.73	1.4603	8.5	(2,0,-2,3)
66.31	1.4096	2.8	(2,-3,1,0)
66.31	1.4096	2.8	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-0.51284

eV/atom

Energy/atom

-14.53179

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5318

eV/atom

Volume/atom

9.43

Å³

c/a Ratio

1.6357

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4451

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021610

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

0.5792

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2314

smaller = more stable mixing

VEC

3.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.918

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293580

Reference Citation

The crystal structure and related material properties of Be8V2IrOs were obtained from the Materials Project database (MP-ID: mp-3293580, 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_Be8V2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30652293
_cell_length_b   4.30652371
_cell_length_c   7.04430546
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be8V2IrOs
_chemical_formula_sum   'Be8 V2 Ir1 Os1'
_cell_volume   113.14161608
_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  0.99608684  1.0
  Be  Be1  1  0.00000000  0.00000000  0.49760724  1.0
  Be  Be2  1  0.83145116  0.66290133  0.25002990  1.0
  Be  Be3  1  0.16968407  0.83031593  0.75000029  1.0
  Be  Be4  1  0.66063286  0.83031593  0.75000029  1.0
  Be  Be5  1  0.33709867  0.16854884  0.25002990  1.0
  Be  Be6  1  0.83145116  0.16854884  0.25002990  1.0
  Be  Be7  1  0.16968407  0.33936714  0.75000029  1.0
  V  V8  1  0.66666700  0.33333300  0.94149754  1.0
  V  V9  1  0.33333300  0.66666700  0.43643488  1.0
  Ir  Ir10  1  0.66666700  0.33333300  0.56438886  1.0
  Os  Os11  1  0.33333300  0.66666700  0.06389107  1.0

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