Nd2Ho2TmSi4
High-Entropy Materials HEAMP-ID: mp-3293415 · Space group: P4_12_12 (#92)
Basic Information
Formula
Nd2Ho2TmSi4
MP-ID
mp-3293415
Elements
4
Sites
36
Density
7.0257
g/cm³
Volume
850.51
ų
Cell a
7.7354
Å
Cell b
7.7354
Å
Cell c
14.2140
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 |
|---|---|---|---|
| 13.03 | 6.7944 | 6.1 | (1,0,1) |
| 16.20 | 5.4698 | 2.7 | (1,1,0) |
| 16.94 | 5.2335 | 1.6 | (1,0,2) |
| 20.49 | 4.3346 | 11.4 | (1,1,2) |
| 22.99 | 3.8677 | 4.3 | (2,0,0) |
| 23.84 | 3.7320 | 16.9 | (2,0,1) |
| 24.86 | 3.5812 | 23.5 | (1,1,3) |
| 25.75 | 3.4594 | 7.8 | (2,1,0) |
| 26.23 | 3.3972 | 36.3 | (2,0,2) |
| 26.52 | 3.3613 | 23.7 | (2,1,1) |
| 27.62 | 3.2291 | 18.0 | (1,0,4) |
| 28.70 | 3.1105 | 5.2 | (2,1,2) |
| 29.82 | 2.9962 | 28.2 | (2,0,3) |
| 29.99 | 2.9799 | 35.4 | (1,1,4) |
| 32.03 | 2.7939 | 68.1 | (2,1,3) |
| 33.36 | 2.6856 | 100.0 | (2,2,1) |
| 33.59 | 2.6683 | 8.7 | (1,0,5) |
| 34.27 | 2.6167 | 11.7 | (2,0,4) |
| 35.16 | 2.5524 | 1.4 | (2,2,2) |
| 35.38 | 2.5371 | 4.2 | (3,0,1) |
| 35.59 | 2.5225 | 57.7 | (1,1,5) |
| 36.24 | 2.4788 | 7.1 | (2,1,4) |
| 36.74 | 2.4462 | 1.3 | (3,1,0) |
| 37.09 | 2.4239 | 55.7 | (3,0,2) |
Energy Properties
Formation Energy/atom
-0.85082
eV/atom
Energy/atom
-22.49691
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4969
eV/atom
Volume/atom
23.63
ų
c/a Ratio
1.8375
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9284
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.004620
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
1.2219
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.485%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3507
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.079
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9183
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293415
Reference Citation
The crystal structure and related material properties of Nd2Ho2TmSi4 were obtained from the Materials Project database (MP-ID: mp-3293415, 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…
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Raw CIF Data
# generated using pymatgen
data_Nd2Ho2TmSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73539035
_cell_length_b 7.73539035
_cell_length_c 14.21397497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ho2TmSi4
_chemical_formula_sum 'Nd8 Ho8 Tm4 Si16'
_cell_volume 850.51115630
_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 0.64192812 0.99284862 0.45887183 1.0
Nd Nd1 1 0.35807188 0.00715138 0.95887183 1.0
Nd Nd2 1 0.99284862 0.64192812 0.54112817 1.0
Nd Nd3 1 0.49284862 0.85807188 0.20887183 1.0
Nd Nd4 1 0.50715138 0.14192812 0.70887183 1.0
Nd Nd5 1 0.85807188 0.49284862 0.79112817 1.0
Nd Nd6 1 0.14192812 0.50715138 0.29112817 1.0
Nd Nd7 1 0.00715138 0.35807188 0.04112817 1.0
Ho Ho8 1 0.49228680 0.36102188 0.12418041 1.0
Ho Ho9 1 0.99228680 0.13897812 0.62581959 1.0
Ho Ho10 1 0.86102188 0.00771320 0.87418041 1.0
Ho Ho11 1 0.13897812 0.99228680 0.37418041 1.0
Ho Ho12 1 0.50771320 0.63897812 0.62418041 1.0
Ho Ho13 1 0.36102188 0.49228680 0.87581959 1.0
Ho Ho14 1 0.63897812 0.50771320 0.37581959 1.0
Ho Ho15 1 0.00771320 0.86102188 0.12581959 1.0
Tm Tm16 1 0.31789976 0.31789976 0.50000000 1.0
Tm Tm17 1 0.18210024 0.81789976 0.75000000 1.0
Tm Tm18 1 0.81789976 0.18210024 0.25000000 1.0
Tm Tm19 1 0.68210024 0.68210024 0.00000000 1.0
Si Si20 1 0.29045026 0.93762011 0.56142525 1.0
Si Si21 1 0.70954974 0.06237989 0.06142525 1.0
Si Si22 1 0.93762011 0.29045026 0.43857475 1.0
Si Si23 1 0.43762011 0.20954974 0.31142525 1.0
Si Si24 1 0.56237989 0.79045026 0.81142525 1.0
Si Si25 1 0.20954974 0.43762011 0.68857475 1.0
Si Si26 1 0.79045026 0.56237989 0.18857475 1.0
Si Si27 1 0.06237989 0.70954974 0.93857475 1.0
Si Si28 1 0.79508333 0.84846321 0.68840083 1.0
Si Si29 1 0.20491667 0.15153679 0.18840083 1.0
Si Si30 1 0.84846321 0.79508333 0.31159917 1.0
Si Si31 1 0.34846321 0.70491667 0.43840083 1.0
Si Si32 1 0.65153679 0.29508333 0.93840083 1.0
Si Si33 1 0.70491667 0.34846321 0.56159917 1.0
Si Si34 1 0.29508333 0.65153679 0.06159917 1.0
Si Si35 1 0.15153679 0.20491667 0.81159917 1.0
