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Nd7Ho9(LuSi4)4

High-Entropy Materials HEA

MP-ID: mp-3297261 · Space group: P1 (#1)

Basic Information

Formula
Nd7Ho9(LuSi4)4
MP-ID
mp-3297261
Elements
4
Sites
36
Density
7.1942
g/cm³
Volume
840.93
ų
Cell a
7.6970
Å
Cell b
7.7016
Å
Cell c
14.1860
Å
α Angle
90.00
°
β Angle
89.88
°
γ Angle
90.05
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.07 6.7714 7.8 (1,0,1)
13.08 6.7685 6.1 (0,1,-1)
13.08 6.7683 8.0 (0,1,1)
13.10 6.7592 5.5 (1,0,-1)
16.27 5.4468 4.5 (1,-1,0)
16.29 5.4417 4.7 (1,1,0)
16.98 5.2216 2.3 (1,0,2)
16.99 5.2175 1.4 (0,1,-2)
16.99 5.2173 1.3 (0,1,2)
17.02 5.2104 1.8 (1,0,-2)
20.54 4.3232 11.1 (1,-1,2)
20.56 4.3206 13.1 (1,1,2)
20.58 4.3168 12.7 (1,-1,-2)
20.59 4.3143 12.2 (1,1,-2)
23.10 3.8508 8.6 (0,2,0)
23.11 3.8485 8.3 (2,0,0)
23.94 3.7163 16.9 (0,2,-1)
23.95 3.7163 15.5 (0,2,1)
23.95 3.7163 17.3 (2,0,1)
23.97 3.7122 16.8 (2,0,-1)
24.92 3.5735 22.0 (1,-1,3)
24.93 3.5720 21.6 (1,1,3)
24.96 3.5680 21.6 (1,-1,-3)
24.97 3.5667 24.4 (1,1,-3)
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Energy Properties

Formation Energy/atom
-0.84931
eV/atom
Energy/atom
-22.92036
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.9204
eV/atom
Volume/atom
23.36
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.1188
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000140
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
1.2695
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5550
J/mol·K
Ω Parameter
1.4132
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.352%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3467
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.319
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9158
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297261
Reference Citation

The crystal structure and related material properties of Nd7Ho9(LuSi4)4 were obtained from the Materials Project database (MP-ID: mp-3297261, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Nd7Ho9(LuSi4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69700161
_cell_length_b   7.70157944
_cell_length_c   14.18597074
_cell_angle_alpha   90.00244971
_cell_angle_beta   89.87663928
_cell_angle_gamma   90.05401504
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd7Ho9(LuSi4)4
_chemical_formula_sum   'Nd7 Ho9 Lu4 Si16'
_cell_volume   840.92881903
_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
  Nd  Nd0  1  0.35840742  0.00724509  0.95858731  1.0
  Nd  Nd1  1  0.99248010  0.64268891  0.54014329  1.0
  Nd  Nd2  1  0.49113974  0.85843167  0.20974827  1.0
  Nd  Nd3  1  0.50946144  0.13960645  0.70748257  1.0
  Nd  Nd4  1  0.85947343  0.49080031  0.79132726  1.0
  Nd  Nd5  1  0.14021515  0.50849951  0.29250513  1.0
  Nd  Nd6  1  0.00691263  0.35877733  0.04226895  1.0
  Ho  Ho7  1  0.49154898  0.36140140  0.12530621  1.0
  Ho  Ho8  1  0.99188915  0.13629147  0.62436442  1.0
  Ho  Ho9  1  0.86243737  0.00804891  0.87481893  1.0
  Ho  Ho10  1  0.13682080  0.99333735  0.37499551  1.0
  Ho  Ho11  1  0.51072944  0.63923859  0.62304812  1.0
  Ho  Ho12  1  0.36156246  0.49111887  0.87527992  1.0
  Ho  Ho13  1  0.63893239  0.50980539  0.37596067  1.0
  Ho  Ho14  1  0.00649967  0.86164824  0.12653515  1.0
  Ho  Ho15  1  0.63671270  0.99645490  0.45626496  1.0
  Lu  Lu16  1  0.31841046  0.31642958  0.49997359  1.0
  Lu  Lu17  1  0.18399251  0.81640535  0.74906795  1.0
  Lu  Lu18  1  0.81541794  0.18218635  0.25070557  1.0
  Lu  Lu19  1  0.68200356  0.68207161  0.00039272  1.0
  Si  Si20  1  0.29438246  0.93983516  0.56081221  1.0
  Si  Si21  1  0.70895209  0.06239665  0.06246481  1.0
  Si  Si22  1  0.93421596  0.28866005  0.43766659  1.0
  Si  Si23  1  0.43928365  0.20866954  0.31373630  1.0
  Si  Si24  1  0.56355250  0.78855362  0.81200412  1.0
  Si  Si25  1  0.21104396  0.43726742  0.68711163  1.0
  Si  Si26  1  0.78855972  0.56344977  0.18824018  1.0
  Si  Si27  1  0.06341709  0.71012305  0.93801217  1.0
  Si  Si28  1  0.79881169  0.84516262  0.69017516  1.0
  Si  Si29  1  0.20320264  0.15232295  0.18959642  1.0
  Si  Si30  1  0.84430541  0.80091001  0.31444411  1.0
  Si  Si31  1  0.35122834  0.70834583  0.43787711  1.0
  Si  Si32  1  0.65265232  0.29588441  0.93984146  1.0
  Si  Si33  1  0.70211949  0.34296607  0.55890951  1.0
  Si  Si34  1  0.29549360  0.65245511  0.06085956  1.0
  Si  Si35  1  0.15372877  0.20250747  0.80947517  1.0
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