Er2Hf2NbSi4
High-Entropy Materials HEAMP-ID: mp-3292142 · Space group: P4_12_12 (#92)
Basic Information
Formula
Er2Hf2NbSi4
MP-ID
mp-3292142
Elements
4
Sites
36
Density
8.8160
g/cm³
Volume
675.63
ų
Cell a
7.1665
Å
Cell b
7.1665
Å
Cell c
13.1551
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_12_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 17.50 | 5.0675 | 1.9 | (1,1,0) |
| 22.14 | 4.0143 | 1.7 | (1,1,2) |
| 23.79 | 3.7404 | 5.0 | (1,0,3) |
| 24.85 | 3.5832 | 10.5 | (2,0,0) |
| 25.77 | 3.4573 | 36.6 | (2,0,1) |
| 26.89 | 3.3159 | 32.6 | (1,1,3) |
| 28.36 | 3.1466 | 52.5 | (2,0,2) |
| 28.67 | 3.1139 | 24.5 | (2,1,1) |
| 29.89 | 2.9891 | 19.5 | (1,0,4) |
| 31.04 | 2.8811 | 17.1 | (2,1,2) |
| 32.26 | 2.7747 | 18.3 | (2,0,3) |
| 32.45 | 2.7587 | 49.5 | (1,1,4) |
| 34.67 | 2.5875 | 62.5 | (2,1,3) |
| 35.43 | 2.5337 | 8.8 | (2,2,0) |
| 36.10 | 2.4880 | 100.0 | (2,2,1) |
| 36.38 | 2.4698 | 2.6 | (1,0,5) |
| 37.11 | 2.4229 | 4.8 | (2,0,4) |
| 38.56 | 2.3351 | 73.5 | (1,1,5) |
| 39.25 | 2.2953 | 5.5 | (2,1,4) |
| 40.16 | 2.2453 | 57.1 | (3,0,2) |
| 40.39 | 2.2333 | 5.1 | (3,1,1) |
| 41.15 | 2.1938 | 11.9 | (2,2,3) |
| 42.18 | 2.1426 | 15.2 | (3,1,2) |
| 42.63 | 2.1207 | 2.0 | (2,0,5) |
Energy Properties
Formation Energy/atom
-0.89377
eV/atom
Energy/atom
-25.11409
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1141
eV/atom
Volume/atom
18.77
ų
c/a Ratio
1.8357
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0355
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5840
J/mol·K
Ω Parameter
0.6419
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.988%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2977
smaller = more stable mixing
VEC
5.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.185
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9183
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292142
Reference Citation
The crystal structure and related material properties of Er2Hf2NbSi4 were obtained from the Materials Project database (MP-ID: mp-3292142, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Er2Hf2NbSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16647185
_cell_length_b 7.16647185
_cell_length_c 13.15512503
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Hf2NbSi4
_chemical_formula_sum 'Er8 Hf8 Nb4 Si16'
_cell_volume 675.62510481
_cell_formula_units_Z 4
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 0.49947663 0.15483573 0.53536855 1.0
Er Er1 1 0.50052337 0.84516427 0.03536855 1.0
Er Er2 1 0.65483573 0.00052337 0.28536855 1.0
Er Er3 1 0.34516427 0.99947663 0.78536855 1.0
Er Er4 1 0.84516427 0.50052337 0.96463145 1.0
Er Er5 1 0.15483573 0.49947663 0.46463145 1.0
Er Er6 1 0.00052337 0.65483573 0.71463145 1.0
Er Er7 1 0.99947663 0.34516427 0.21463145 1.0
Hf Hf8 1 0.49321536 0.35378056 0.12445016 1.0
Hf Hf9 1 0.50678464 0.64621944 0.62445016 1.0
Hf Hf10 1 0.85378056 0.00678464 0.87445016 1.0
Hf Hf11 1 0.14621944 0.99321536 0.37445016 1.0
Hf Hf12 1 0.64621944 0.50678464 0.37554984 1.0
Hf Hf13 1 0.35378056 0.49321536 0.87554984 1.0
Hf Hf14 1 0.00678464 0.85378056 0.12554984 1.0
Hf Hf15 1 0.99321536 0.14621944 0.62554984 1.0
Nb Nb16 1 0.67547173 0.32452827 0.75000000 1.0
Nb Nb17 1 0.32452827 0.67547173 0.25000000 1.0
Nb Nb18 1 0.82452827 0.82452827 0.50000000 1.0
Nb Nb19 1 0.17547173 0.17547173 0.00000000 1.0
Si Si20 1 0.79607789 0.14013677 0.06696706 1.0
Si Si21 1 0.20392211 0.85986323 0.56696706 1.0
Si Si22 1 0.64013677 0.70392211 0.81696706 1.0
Si Si23 1 0.35986323 0.29607789 0.31696706 1.0
Si Si24 1 0.85986323 0.20392211 0.43303294 1.0
Si Si25 1 0.14013677 0.79607789 0.93303294 1.0
Si Si26 1 0.70392211 0.64013677 0.18303294 1.0
Si Si27 1 0.29607789 0.35986323 0.68303294 1.0
Si Si28 1 0.55020425 0.20286266 0.93599134 1.0
Si Si29 1 0.44979575 0.79713734 0.43599134 1.0
Si Si30 1 0.70286266 0.94979575 0.68599134 1.0
Si Si31 1 0.29713734 0.05020425 0.18599134 1.0
Si Si32 1 0.79713734 0.44979575 0.56400866 1.0
Si Si33 1 0.20286266 0.55020425 0.06400866 1.0
Si Si34 1 0.94979575 0.70286266 0.31400866 1.0
Si Si35 1 0.05020425 0.29713734 0.81400866 1.0
