Basic Information
Formula
Ho2BeRu2
MP-ID
mp-3251230
Elements
3
Sites
5
Density
10.1200
g/cm³
Volume
88.77
ų
Cell a
5.4950
Å
Cell b
5.4950
Å
Cell c
5.4950
Å
α Angle
143.97
°
β Angle
111.08
°
γ Angle
80.31
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 17.75 | 4.9980 | 16.0 | (0,1,-1) |
| 21.15 | 4.1998 | 2.5 | (1,1,-1) |
| 28.33 | 3.1508 | 5.0 | (1,0,-1) |
| 28.33 | 3.1508 | 5.0 | (0,1,0) |
| 28.71 | 3.1094 | 6.2 | (1,-1,1) |
| 29.96 | 2.9825 | 38.3 | (1,-1,0) |
| 29.96 | 2.9825 | 38.3 | (0,0,1) |
| 35.15 | 2.5531 | 32.3 | (1,2,-2) |
| 35.94 | 2.4990 | 100.0 | (0,2,-2) |
| 36.97 | 2.4317 | 15.4 | (2,0,-1) |
| 36.97 | 2.4317 | 15.4 | (0,2,-1) |
| 36.97 | 2.4317 | 30.8 | (1,1,-2) |
| 40.77 | 2.2131 | 29.2 | (2,-1,0) |
| 40.77 | 2.2131 | 14.6 | (0,1,-2) |
| 40.77 | 2.2131 | 14.6 | (1,0,1) |
| 41.80 | 2.1611 | 29.6 | (2,1,-2) |
| 41.80 | 2.1611 | 29.6 | (1,2,-1) |
| 43.08 | 2.0999 | 15.8 | (2,2,-2) |
| 45.05 | 2.0125 | 2.6 | (1,-2,2) |
| 51.65 | 1.7698 | 7.3 | (2,-2,1) |
| 51.65 | 1.7698 | 7.3 | (1,-1,2) |
| 53.36 | 1.7170 | 1.2 | (3,1,-2) |
| 53.36 | 1.7170 | 2.5 | (1,3,-2) |
| 53.36 | 1.7170 | 1.2 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.43051
eV/atom
Energy/atom
-24.62045
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.6205
eV/atom
Volume/atom
17.75
ų
c/a Ratio
1.0000
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.5447
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.126%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4377
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.631
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251230
Reference Citation
The crystal structure and related material properties of Ho2BeRu2 were obtained from the Materials Project database (MP-ID: mp-3251230, 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_Ho2BeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49500149
_cell_length_b 5.49500111
_cell_length_c 5.49500039
_cell_angle_alpha 143.96887646
_cell_angle_beta 111.07683499
_cell_angle_gamma 80.31003074
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2BeRu2
_chemical_formula_sum 'Ho2 Be1 Ru2'
_cell_volume 88.77238440
_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
Ho Ho0 1 0.70393832 0.20393832 0.50000000 1.0
Ho Ho1 1 0.29606168 0.79606168 0.50000000 1.0
Be Be2 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru3 1 0.75472417 0.50000100 0.25472617 1.0
Ru Ru4 1 0.24527583 0.49999900 0.74527383 1.0
