Be2CrIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095931 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Be2CrIr

MP-ID

mp-1095931

Elements

Sites

Density

0.7931

g/cm³

Volume

549.06

Å³

Cell a

9.2097

Cell b

9.2097

Cell c

9.2097

α Angle

121.15

β Angle

119.60

γ Angle

89.36

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
11.70	7.5640	100.0	(1,0,0)
11.89	7.4449	24.5	(0,1,0)
13.52	6.5487	36.4	(1,1,-1)
13.68	6.4738	18.2	(0,0,1)
19.16	4.6327	16.4	(1,-1,1)
19.28	4.6039	17.1	(1,1,0)
19.62	4.5245	12.1	(1,-1,-1)
22.51	3.9493	22.2	(2,1,-1)
22.61	3.9334	11.8	(1,0,1)
22.61	3.9321	5.9	(1,2,-1)
22.90	3.8829	33.7	(0,1,1)
23.52	3.7820	19.9	(2,0,0)
23.90	3.7225	15.2	(0,2,0)
27.24	3.2744	6.9	(2,2,-2)
27.56	3.2369	10.7	(0,0,2)
29.72	3.0060	11.0	(2,-1,1)
29.80	2.9978	6.0	(2,1,0)
30.03	2.9753	17.3	(1,2,0)
30.41	2.9394	2.6	(1,-2,-1)
30.59	2.9229	2.8	(1,-1,2)
30.60	2.9219	5.7	(2,2,-1)
30.81	2.9018	16.2	(1,1,1)
31.18	2.8682	2.5	(1,-1,-2)
33.51	2.6739	7.9	(3,1,-1)

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Energy Properties

Formation Energy/atom

2.86439

eV/atom

Energy/atom

-3.62819

eV/atom

Energy above Hull

3.1987

eV/atom

Uncorrected Energy

-3.6282

eV/atom

Volume/atom

137.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012750

μB/Å³

Elastic Properties

Elastic data not available

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

0.4783

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.518%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2624

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Be-rich Multi-Component

Matrix Element

Be · 0.500

Related Tasks

Related computation task IDs (2)

aaaduwpd aaaefzwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095931

Reference Citation

The crystal structure and related material properties of Be2CrIr were obtained from the Materials Project database (MP-ID: mp-1095931, 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_Be2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20971000
_cell_length_b   9.20971000
_cell_length_c   9.20971000
_cell_angle_alpha   121.15098204
_cell_angle_beta   119.59959448
_cell_angle_gamma   89.35651205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrIr
_chemical_formula_sum   'Be2 Cr1 Ir1'
_cell_volume   549.06242590
_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  0.26866400  0.26866400  1.0
  Be  Be1  1  0.00000000  0.73133600  0.73133600  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.00000000  0.50000000  0.50000000  1.0

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