Be2CoIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867274 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Be2CoIr

MP-ID

mp-867274

Elements

Sites

Density

11.3911

g/cm³

Volume

39.24

Å³

Cell a

3.8143

Cell b

3.8143

Cell c

3.8143

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

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 20)

2θ	d (Å)	I	hkl
28.66	3.1144	13.5	(1,1,1)
28.66	3.1143	40.4	(1,0,0)
33.22	2.6971	100.0	(1,1,0)
47.69	1.9071	43.9	(2,1,1)
47.69	1.9071	43.9	(1,0,-1)
56.59	1.6264	6.6	(2,2,1)
56.59	1.6264	13.2	(2,1,0)
56.59	1.6264	6.6	(1,1,-1)
59.35	1.5572	6.3	(2,2,2)
59.35	1.5572	18.9	(2,0,0)
69.73	1.3486	13.9	(2,2,0)
77.06	1.2375	2.8	(3,2,2)
77.07	1.2375	2.8	(3,1,1)
77.07	1.2375	5.6	(2,0,-1)
79.46	1.2062	2.7	(2,3,1)
79.46	1.2062	13.4	(3,2,1)
79.46	1.2062	16.0	(2,1,-1)
88.88	1.1011	7.6	(3,3,2)
88.88	1.1011	15.2	(3,1,0)
88.88	1.1011	7.6	(2,-1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.45885

eV/atom

Energy/atom

-6.32152

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9943

eV/atom

Volume/atom

9.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7264

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.018510

μB/Å³

Elastic Properties

K_VRH

219.360

GPa

G_VRH

113.398

GPa

Young's Modulus E

290.190

GPa

Poisson Ratio ν

0.280

Pugh Ratio K/G

1.934

Vickers Hardness Est.

11.713

GPa

Ductility

Brittle

Anisotropy

0.023

Lame λ

143.761

GPa

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

0.4137

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2608

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.839

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Be-rich Multi-Component

Matrix Element

Be · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0230

Homogeneous Poisson ν

0.2800

Debye Temperature

488.8

Sound Velocity

3,515.2

m/s

Homogeneity

0.2800

Related Tasks

Related computation task IDs (5)

aaaciasp aaadwpso aaaembkz aaaetrvi aaafisga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867274

Reference Citation

The crystal structure and related material properties of Be2CoIr were obtained from the Materials Project database (MP-ID: mp-867274, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Be2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81427681
_cell_length_b   3.81427684
_cell_length_c   3.81427676
_cell_angle_alpha   59.99957692
_cell_angle_beta   59.99957790
_cell_angle_gamma   59.99957600
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CoIr
_chemical_formula_sum   'Be2 Co1 Ir1'
_cell_volume   39.23895725
_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  0.00000016  0.00000015  0.00000015  1.0
  Be  Be1  1  0.50000081  0.50000082  0.50000082  1.0
  Co  Co2  1  0.24999914  0.24999915  0.24999915  1.0
  Ir  Ir3  1  0.74999989  0.74999988  0.74999988  1.0

Get direct link