Basic Information
Formula
ErB2Ru3
MP-ID
mp-3093
Elements
3
Sites
6
Density
10.5043
g/cm³
Volume
77.79
ų
Cell a
5.4571
Å
Cell b
5.4571
Å
Cell c
3.0163
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.78 | 4.7260 | 6.6 | (1,0,-1,0) |
| 29.62 | 3.0163 | 5.0 | (0,0,0,1) |
| 32.82 | 2.7286 | 4.2 | (2,-1,-1,0) |
| 35.30 | 2.5426 | 76.7 | (1,0,-1,1) |
| 38.08 | 2.3630 | 100.0 | (2,0,-2,0) |
| 44.79 | 2.0235 | 15.5 | (2,-1,-1,1) |
| 44.79 | 2.0235 | 30.9 | (1,1,-2,1) |
| 48.97 | 1.8602 | 9.8 | (2,0,-2,1) |
| 60.21 | 1.5370 | 32.9 | (3,-1,-2,1) |
| 61.48 | 1.5082 | 8.8 | (0,0,0,2) |
| 67.02 | 1.3964 | 9.1 | (3,0,-3,1) |
| 67.02 | 1.3964 | 4.6 | (0,3,-3,1) |
| 68.82 | 1.3643 | 18.8 | (4,-2,-2,0) |
| 74.66 | 1.2713 | 18.2 | (2,0,-2,2) |
| 74.66 | 1.2713 | 9.1 | (0,2,-2,2) |
| 76.66 | 1.2430 | 1.2 | (2,2,-4,1) |
| 79.78 | 1.2022 | 9.7 | (4,-1,-3,1) |
| 79.78 | 1.2022 | 4.8 | (1,3,-4,1) |
| 81.46 | 1.1815 | 7.2 | (4,0,-4,0) |
| 81.46 | 1.1815 | 3.6 | (0,4,-4,0) |
| 88.98 | 1.1001 | 1.1 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
-0.48172
eV/atom
Energy/atom
-8.10668
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3371
eV/atom
Volume/atom
12.97
ų
c/a Ratio
0.5527
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
225.055
GPa
GVRH
105.691
GPa
Young's Modulus E
274.156
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.129
Vickers Hardness Est.
9.619
GPa
Ductility
Brittle
Anisotropy
0.111
Lame λ
154.594
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1110
Homogeneous Poisson ν
0.2970
Debye Temperature
515.4
K
Sound Velocity
3,541.7
m/s
Homogeneity
0.2970
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3093
Reference Citation
The crystal structure and related material properties of ErB2Ru3 were obtained from the Materials Project database (MP-ID: mp-3093, 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_ErB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45709985
_cell_length_b 5.45709931
_cell_length_c 3.01629707
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000336
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErB2Ru3
_chemical_formula_sum 'Er1 B2 Ru3'
_cell_volume 77.79084454
_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 0.00000000 1.0
B B1 1 0.33333300 0.66666700 0.00000000 1.0
B B2 1 0.66666700 0.33333300 -0.00000000 1.0
Ru Ru3 1 0.50000000 -0.00000000 0.50000000 1.0
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1.0
