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NaNd(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3250517 · Space group: F222 (#22)

Basic Information

Formula
NaNd(BIr)4
MP-ID
mp-3250517
Elements
4
Sites
10
Density
11.0661
g/cm³
Volume
146.96
ų
Cell a
7.0667
Å
Cell b
6.1124
Å
Cell c
5.5004
Å
α Angle
74.76
°
β Angle
56.57
°
γ Angle
48.68
°
Space Group
F222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.60 5.3406 4.5 (1,1,0)
19.18 4.6277 4.3 (1,0,1)
19.60 4.5304 60.8 (1,1,1)
19.60 4.5304 20.3 (1,0,0)
25.47 3.4974 2.7 (0,1,-1)
30.06 2.9730 1.4 (0,1,1)
30.82 2.9008 77.5 (1,2,0)
30.82 2.9008 25.8 (2,1,0)
33.56 2.6703 21.7 (2,2,0)
33.79 2.6527 16.4 (2,0,1)
34.53 2.5977 3.0 (1,2,1)
35.90 2.5013 100.0 (1,1,2)
38.92 2.3139 41.2 (2,0,2)
39.79 2.2652 1.5 (2,0,0)
41.61 2.1707 38.7 (0,2,-1)
41.61 2.1707 12.9 (3,1,1)
46.21 1.9646 16.2 (2,3,0)
46.21 1.9646 5.4 (3,2,0)
47.69 1.9069 8.1 (1,2,2)
49.96 1.8255 26.0 (3,3,2)
49.96 1.8255 8.7 (3,1,0)
52.32 1.7487 7.3 (0,2,-2)
52.32 1.7487 7.3 (4,2,2)
52.48 1.7437 3.2 (2,0,3)
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Energy Properties

Formation Energy/atom
-0.67728
eV/atom
Energy/atom
-27.85778
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.8578
eV/atom
Volume/atom
14.70
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1936
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9232
J/mol·K
Ω Parameter
0.7118
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.887%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4424
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.699
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250517
Reference Citation

The crystal structure and related material properties of NaNd(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3250517, 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_NaNd(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06669212
_cell_length_b   6.11237170
_cell_length_c   5.50044222
_cell_angle_alpha   74.75777935
_cell_angle_beta   56.56677838
_cell_angle_gamma   48.67543706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNd(BIr)4
_chemical_formula_sum   'Na1 Nd1 B4 Ir4'
_cell_volume   146.95665856
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.17950284  0.82049716  0.17950284  1.0
  B  B3  1  0.07462712  0.42537288  0.07462712  1.0
  B  B4  1  0.82049716  0.17950284  0.82049716  1.0
  B  B5  1  0.42537288  0.07462712  0.42537288  1.0
  Ir  Ir6  1  0.87110192  0.87110192  0.12889808  1.0
  Ir  Ir7  1  0.12889808  0.12889808  0.87110192  1.0
  Ir  Ir8  1  0.38206739  0.38206739  0.11793261  1.0
  Ir  Ir9  1  0.11793261  0.11793261  0.38206739  1.0
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