Er2BeCoC2
High-Entropy Materials HEAMP-ID: mp-3250031 · Space group: Pmmm (#47)
Basic Information
Formula
Er2BeCoC2
MP-ID
mp-3250031
Elements
4
Sites
6
Density
8.3255
g/cm³
Volume
85.06
ų
Cell a
3.4775
Å
Cell b
3.5891
Å
Cell c
6.8154
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.99 | 6.8154 | 14.8 | (0,0,1) |
| 24.81 | 3.5891 | 57.2 | (0,1,0) |
| 25.62 | 3.4775 | 52.9 | (1,0,0) |
| 26.15 | 3.4077 | 41.3 | (0,0,2) |
| 28.82 | 3.0976 | 6.1 | (1,0,1) |
| 35.96 | 2.4975 | 92.6 | (1,1,0) |
| 36.35 | 2.4713 | 100.0 | (0,1,2) |
| 36.93 | 2.4339 | 95.8 | (1,0,2) |
| 38.39 | 2.3450 | 4.3 | (1,1,1) |
| 45.00 | 2.0144 | 55.3 | (1,1,2) |
| 47.82 | 1.9019 | 2.6 | (1,0,3) |
| 50.88 | 1.7946 | 20.8 | (0,2,0) |
| 52.64 | 1.7387 | 18.8 | (2,0,0) |
| 53.80 | 1.7039 | 17.4 | (0,0,4) |
| 57.82 | 1.5947 | 11.7 | (1,2,0) |
| 58.09 | 1.5878 | 10.2 | (0,2,2) |
| 59.03 | 1.5648 | 11.0 | (2,1,0) |
| 59.53 | 1.5528 | 1.2 | (1,2,1) |
| 59.70 | 1.5488 | 9.4 | (2,0,2) |
| 60.11 | 1.5392 | 10.4 | (0,1,4) |
| 60.51 | 1.5301 | 10.2 | (1,0,4) |
| 64.52 | 1.4444 | 37.0 | (1,2,2) |
| 65.66 | 1.4220 | 35.1 | (2,1,2) |
| 66.42 | 1.4075 | 31.2 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.40190
eV/atom
Energy/atom
-17.95482
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9548
eV/atom
Volume/atom
14.18
ų
c/a Ratio
1.9599
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.8917
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.663%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5481
smaller = more stable mixing
VEC
7.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.122
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250031
Reference Citation
The crystal structure and related material properties of Er2BeCoC2 were obtained from the Materials Project database (MP-ID: mp-3250031, 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_Er2BeCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47747533
_cell_length_b 3.58911117
_cell_length_c 6.81538794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2BeCoC2
_chemical_formula_sum 'Er2 Be1 Co1 C2'
_cell_volume 85.06316746
_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
Er Er0 1 0.00000000 0.00000000 0.74663246 1.0
Er Er1 1 0.00000000 0.00000000 0.25336754 1.0
Be Be2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.50000000 0.00000000 0.50000000 1.0
C C5 1 0.00000000 0.50000000 0.00000000 1.0
