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Er2B4C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025246 · Space group: Immm (#71)

Basic Information

Formula
Er2B4C
MP-ID
mp-1025246
Elements
3
Sites
7
Density
8.2033
g/cm³
Volume
78.90
ų
Cell a
3.2485
Å
Cell b
5.2060
Å
Cell c
5.2060
Å
α Angle
78.13
°
β Angle
71.82
°
γ Angle
71.82
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.07 4.9104 5.3 (0,1,0)
24.04 3.7013 73.9 (0,1,1)
27.18 3.2810 76.4 (0,1,-1)
30.71 2.9113 100.0 (1,1,0)
36.60 2.4552 73.2 (0,2,0)
39.00 2.3096 5.7 (0,2,1)
39.38 2.2883 65.8 (1,2,1)
39.38 2.2883 65.8 (1,0,-1)
43.12 2.0977 1.1 (0,2,-1)
46.20 1.9649 2.2 (1,2,2)
46.20 1.9649 2.2 (1,-1,-1)
49.24 1.8506 16.7 (0,2,2)
50.29 1.8144 31.4 (1,2,-1)
54.43 1.6858 4.3 (1,3,1)
56.06 1.6405 11.3 (0,2,-2)
56.20 1.6368 1.5 (0,3,0)
56.48 1.6292 38.6 (1,3,0)
56.67 1.6243 12.8 (2,1,1)
57.14 1.6119 16.4 (0,3,1)
59.16 1.5618 13.5 (1,3,2)
59.16 1.5618 13.5 (1,-1,-2)
61.86 1.4998 14.8 (0,3,-1)
62.44 1.4874 6.0 (2,2,2)
62.44 1.4874 6.0 (2,0,0)
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Energy Properties

Formation Energy/atom
-0.58872
eV/atom
Energy/atom
-7.02929
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.9968
eV/atom
Volume/atom
11.27
ų
c/a Ratio
-

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
167.373
GPa
GVRH
137.312
GPa
Young's Modulus E
323.476
GPa
Poisson Ratio ν
0.178
Pugh Ratio K/G
1.219
Vickers Hardness Est.
25.249
GPa
Ductility
Ductile
Anisotropy
0.386
Lame λ
75.832
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.714

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
1.6368
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.415%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4425
smaller = more stable mixing
VEC
5.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Interstitial Alloy
Matrix Element
B · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3860
Homogeneous Poisson ν
0.1780
Debye Temperature
1,147.3
K
Sound Velocity
4,506.2
m/s
Homogeneity
0.1780

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025246
Reference Citation

The crystal structure and related material properties of Er2B4C were obtained from the Materials Project database (MP-ID: mp-1025246, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Er2B4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24853600
_cell_length_b   5.20600095
_cell_length_c   5.20600095
_cell_angle_alpha   78.13453103
_cell_angle_beta   71.82024267
_cell_angle_gamma   71.82024267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2B4C
_chemical_formula_sum   'Er2 B4 C1'
_cell_volume   78.89905735
_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  0.26669324  0.23330676  0.23330676  1.0
  Er  Er1  1  0.73330676  0.76669324  0.76669324  1.0
  B  B2  1  0.50000000  0.36595231  0.63404769  1.0
  B  B3  1  0.50000000  0.63404769  0.36595231  1.0
  B  B4  1  -0.00000000  0.77271011  0.22728989  1.0
  B  B5  1  0.00000000  0.22728989  0.77271011  1.0
  C  C6  1  -0.00000000  0.00000000  0.00000000  1.0
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