Nd2Ho3Si4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292453 · Space group: Pnma (#62)
Basic Information
Formula
Nd2Ho3Si4
MP-ID
mp-3292453
Elements
3
Sites
36
Density
6.9149
g/cm³
Volume
860.29
ų
Cell a
7.4908
Å
Cell b
7.7509
Å
Cell c
14.8172
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
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 |
|---|---|---|---|
| 11.95 | 7.4086 | 6.2 | (0,0,2) |
| 12.89 | 6.8680 | 4.8 | (0,1,1) |
| 16.46 | 5.3864 | 3.6 | (1,1,0) |
| 17.52 | 5.0623 | 3.2 | (1,1,1) |
| 20.38 | 4.3566 | 11.7 | (1,1,2) |
| 22.95 | 3.8755 | 8.2 | (0,2,0) |
| 24.02 | 3.7043 | 25.4 | (0,0,4) |
| 24.45 | 3.6403 | 25.1 | (1,1,3) |
| 24.52 | 3.6312 | 1.3 | (2,0,1) |
| 25.88 | 3.4421 | 28.9 | (1,2,0) |
| 25.95 | 3.4340 | 16.0 | (0,2,2) |
| 26.43 | 3.3723 | 5.8 | (2,1,0) |
| 26.59 | 3.3528 | 23.3 | (1,2,1) |
| 26.67 | 3.3425 | 6.1 | (2,0,2) |
| 27.12 | 3.2882 | 49.6 | (2,1,1) |
| 29.26 | 3.0522 | 13.1 | (1,1,4) |
| 29.94 | 2.9843 | 49.8 | (2,0,3) |
| 31.68 | 2.8240 | 65.6 | (1,2,3) |
| 32.14 | 2.7850 | 100.0 | (2,1,3) |
| 32.34 | 2.7680 | 11.4 | (0,1,5) |
| 33.27 | 2.6932 | 1.9 | (2,2,0) |
| 33.46 | 2.6778 | 71.1 | (0,2,4) |
| 33.83 | 2.6498 | 45.2 | (2,2,1) |
| 34.55 | 2.5964 | 25.4 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.84644
eV/atom
Energy/atom
-22.24368
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2437
eV/atom
Volume/atom
23.90
ų
c/a Ratio
1.9781
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.3469
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.005050
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
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
1.0124
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.485%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3524
smaller = more stable mixing
VEC
6.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.079
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.434
Family
Si-rich Multi-Component
Matrix Element
Si · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292453
Reference Citation
The crystal structure and related material properties of Nd2Ho3Si4 were obtained from the Materials Project database (MP-ID: mp-3292453, 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_Nd2Ho3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49074993
_cell_length_b 7.75092317
_cell_length_c 14.81717307
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ho3Si4
_chemical_formula_sum 'Nd8 Ho12 Si16'
_cell_volume 860.28843480
_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
Nd Nd0 1 0.97261568 0.82044718 0.09828518 1.0
Nd Nd1 1 0.47261568 0.67955282 0.40171482 1.0
Nd Nd2 1 0.52738432 0.32044718 0.90171482 1.0
Nd Nd3 1 0.02738432 0.17955282 0.59828518 1.0
Nd Nd4 1 0.02738432 0.17955282 0.90171482 1.0
Nd Nd5 1 0.52738432 0.32044718 0.59828518 1.0
Nd Nd6 1 0.47261568 0.67955282 0.09828518 1.0
Nd Nd7 1 0.97261568 0.82044718 0.40171482 1.0
Ho Ho8 1 0.64657716 0.99184087 0.25000000 1.0
Ho Ho9 1 0.14657716 0.50815913 0.25000000 1.0
Ho Ho10 1 0.85342284 0.49184087 0.75000000 1.0
Ho Ho11 1 0.35342284 0.00815913 0.75000000 1.0
Ho Ho12 1 0.68496609 0.82302156 0.87714833 1.0
Ho Ho13 1 0.18496609 0.67697844 0.62285167 1.0
Ho Ho14 1 0.81503391 0.32302156 0.12285167 1.0
Ho Ho15 1 0.31503391 0.17697844 0.37714833 1.0
Ho Ho16 1 0.31503391 0.17697844 0.12285167 1.0
Ho Ho17 1 0.81503391 0.32302156 0.37714833 1.0
Ho Ho18 1 0.18496609 0.67697844 0.87714833 1.0
Ho Ho19 1 0.68496609 0.82302156 0.62285167 1.0
Si Si20 1 0.76522429 0.62423880 0.25000000 1.0
Si Si21 1 0.26522429 0.87576120 0.25000000 1.0
Si Si22 1 0.73477571 0.12423880 0.75000000 1.0
Si Si23 1 0.23477571 0.37576120 0.75000000 1.0
Si Si24 1 0.01923747 0.11487175 0.25000000 1.0
Si Si25 1 0.51923747 0.38512825 0.25000000 1.0
Si Si26 1 0.48076253 0.61487175 0.75000000 1.0
Si Si27 1 0.98076253 0.88512825 0.75000000 1.0
Si Si28 1 0.85906946 0.53046772 0.95986491 1.0
Si Si29 1 0.35906946 0.96953228 0.54013509 1.0
Si Si30 1 0.64093054 0.03046772 0.04013509 1.0
Si Si31 1 0.14093054 0.46953228 0.45986491 1.0
Si Si32 1 0.14093054 0.46953228 0.04013509 1.0
Si Si33 1 0.64093054 0.03046772 0.45986491 1.0
Si Si34 1 0.35906946 0.96953228 0.95986491 1.0
Si Si35 1 0.85906946 0.53046772 0.54013509 1.0
