Basic Information
Formula
Be2CuIr
MP-ID
mp-867273
Elements
3
Sites
4
Density
11.1107
g/cm³
Volume
40.92
ų
Cell a
3.8693
Å
Cell b
3.8693
Å
Cell c
3.8693
Å
α Angle
59.95
°
β Angle
59.95
°
γ Angle
59.95
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.24 | 3.1604 | 11.3 | (1,1,1) |
| 28.26 | 3.1574 | 33.9 | (1,0,0) |
| 32.74 | 2.7350 | 100.0 | (1,1,0) |
| 46.97 | 1.9347 | 44.1 | (2,1,1) |
| 47.00 | 1.9333 | 44.0 | (1,0,-1) |
| 55.71 | 1.6500 | 5.6 | (2,2,1) |
| 55.74 | 1.6492 | 11.2 | (2,1,0) |
| 55.75 | 1.6488 | 5.6 | (1,1,-1) |
| 58.40 | 1.5802 | 6.4 | (2,2,2) |
| 58.46 | 1.5787 | 19.1 | (2,0,0) |
| 68.63 | 1.3675 | 14.0 | (2,2,0) |
| 75.75 | 1.2556 | 2.4 | (3,2,2) |
| 75.79 | 1.2551 | 2.4 | (3,1,1) |
| 75.84 | 1.2545 | 4.8 | (2,0,-1) |
| 78.11 | 1.2235 | 16.1 | (3,2,1) |
| 78.17 | 1.2228 | 16.1 | (2,1,-1) |
| 87.26 | 1.1172 | 7.5 | (3,3,2) |
| 87.34 | 1.1164 | 15.0 | (3,1,0) |
| 87.37 | 1.1162 | 7.5 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.39976
eV/atom
Energy/atom
-5.50387
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.4008
eV/atom
Volume/atom
10.23
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
210.143
GPa
GVRH
67.750
GPa
Young's Modulus E
183.527
GPa
Poisson Ratio ν
0.354
Pugh Ratio K/G
3.102
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.348
Lame λ
164.976
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
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
0.5869
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
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.576
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867273
Reference Citation
The crystal structure and related material properties of Be2CuIr were obtained from the Materials Project database (MP-ID: mp-867273, 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_Be2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86931654
_cell_length_b 3.86931654
_cell_length_c 3.86931654
_cell_angle_alpha 59.95246666
_cell_angle_beta 59.95246666
_cell_angle_gamma 59.95246666
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2CuIr
_chemical_formula_sum 'Be2 Cu1 Ir1'
_cell_volume 40.91846656
_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 0.50020402 0.50020402 0.50020402 1.0
Be Be1 1 -0.00020502 -0.00020502 -0.00020502 1.0
Cu Cu2 1 0.24999800 0.24999800 0.24999800 1.0
Ir Ir3 1 0.74999900 0.74999900 0.74999900 1.0
