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Nd(FeB)4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1106404 · Space group: P4_2/n (#86)

Basic Information

Formula
Nd(FeB)4
MP-ID
mp-1106404
Elements
3
Sites
18
Density
7.1966
g/cm³
Volume
189.60
ų
Cell a
7.0554
Å
Cell b
7.0554
Å
Cell c
3.8089
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/n
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
25.25 3.5277 29.1 (2,0,0)
26.60 3.3517 54.0 (1,0,1)
29.50 3.0275 6.7 (1,1,1)
36.00 2.4945 16.2 (2,2,0)
37.00 2.4299 100.0 (2,1,1)
40.43 2.2311 71.3 (3,1,0)
43.36 2.0868 14.7 (2,2,1)
45.32 2.0011 10.6 (3,0,1)
47.21 1.9252 8.4 (3,1,1)
47.76 1.9045 6.3 (0,0,2)
49.58 1.8387 16.3 (1,0,2)
51.35 1.7792 6.9 (1,1,2)
51.83 1.7639 1.5 (4,0,0)
52.58 1.7406 31.2 (3,2,1)
54.78 1.6759 8.3 (2,0,2)
58.50 1.5776 7.4 (4,2,0)
59.19 1.5609 15.3 (4,1,1)
60.77 1.5241 1.6 (3,3,1)
61.23 1.5137 6.3 (2,2,2)
62.78 1.4801 7.3 (3,0,2)
64.31 1.4485 14.6 (3,1,2)
67.72 1.3837 13.9 (5,1,0)
71.27 1.3232 17.5 (5,0,1)
73.13 1.2941 1.7 (4,0,2)
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Energy Properties

Formation Energy/atom
-0.43063
eV/atom
Energy/atom
-7.69350
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.6935
eV/atom
Volume/atom
10.53
ų
c/a Ratio
0.5399

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.8538
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.009780
μB/ų

Elastic Properties

KVRH
216.780
GPa
GVRH
121.151
GPa
Young's Modulus E
306.378
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.789
Vickers Hardness Est.
13.754
GPa
Ductility
Brittle
Anisotropy
0.274
Lame λ
136.013
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9650
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0227
J/mol·K
Ω Parameter
0.4221
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.358%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2687
smaller = more stable mixing
VEC
5.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.883
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8783
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.679
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.444

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2740
Homogeneous Poisson ν
0.2640
Debye Temperature
619.5
K
Sound Velocity
4,562.9
m/s
Homogeneity
0.2640

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1106404
Reference Citation

The crystal structure and related material properties of Nd(FeB)4 were obtained from the Materials Project database (MP-ID: mp-1106404, 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_Nd(FeB)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05541900
_cell_length_b   7.05541900
_cell_length_c   3.80894000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(FeB)4
_chemical_formula_sum   'Nd2 Fe8 B8'
_cell_volume   189.60498531
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.13203000  0.38831600  0.89255600  1.0
  Fe  Fe3  1  0.86797000  0.61168400  0.89255600  1.0
  Fe  Fe4  1  0.88831600  0.36797000  0.39255600  1.0
  Fe  Fe5  1  0.11168400  0.63203000  0.39255600  1.0
  Fe  Fe6  1  0.36797000  0.11168400  0.60744400  1.0
  Fe  Fe7  1  0.63203000  0.88831600  0.60744400  1.0
  Fe  Fe8  1  0.61168400  0.13203000  0.10744400  1.0
  Fe  Fe9  1  0.38831600  0.86797000  0.10744400  1.0
  B  B10  1  0.66519500  0.79827500  0.10563100  1.0
  B  B11  1  0.33480500  0.20172500  0.10563100  1.0
  B  B12  1  0.29827500  0.83480500  0.60563100  1.0
  B  B13  1  0.70172500  0.16519500  0.60563100  1.0
  B  B14  1  0.83480500  0.70172500  0.39436900  1.0
  B  B15  1  0.16519500  0.29827500  0.39436900  1.0
  B  B16  1  0.20172500  0.66519500  0.89436900  1.0
  B  B17  1  0.79827500  0.33480500  0.89436900  1.0
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