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NdSm2(BN2)2

High-Entropy Materials HEA

MP-ID: mp-3253771 · Space group: Immm (#71)

Basic Information

Formula
NdSm2(BN2)2
MP-ID
mp-3253771
Elements
4
Sites
9
Density
7.4039
g/cm³
Volume
117.21
ų
Cell a
6.4383
Å
Cell b
6.4383
Å
Cell c
6.4383
Å
α Angle
148.38
°
β Angle
121.99
°
γ Angle
67.59
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
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
16.44 5.3928 4.6 (0,1,-1)
16.57 5.3505 7.0 (1,1,-1)
26.74 3.3340 11.3 (1,0,-1)
26.74 3.3340 11.3 (0,1,0)
28.59 3.1218 46.8 (1,-1,1)
28.83 3.0972 85.2 (1,2,-2)
29.20 3.0587 12.9 (0,0,1)
33.23 2.6964 2.5 (0,2,-2)
33.23 2.6964 2.5 (2,0,0)
33.50 2.6753 9.4 (2,2,-2)
33.75 2.6555 100.0 (1,1,-2)
33.75 2.6555 33.3 (1,1,0)
39.55 2.2788 40.6 (2,-1,0)
44.61 2.0314 8.3 (1,3,-3)
44.61 2.0314 8.3 (3,1,-1)
44.76 2.0246 5.2 (2,3,-3)
46.52 1.9520 1.2 (1,2,-3)
46.52 1.9520 3.6 (0,3,-2)
49.91 1.8271 15.0 (3,2,-3)
49.91 1.8271 15.0 (2,3,-2)
50.79 1.7976 10.3 (0,3,-3)
50.79 1.7976 10.3 (3,0,0)
51.02 1.7900 3.4 (1,-1,2)
51.22 1.7835 3.2 (3,3,-3)
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Energy Properties

Formation Energy/atom
-1.57105
eV/atom
Energy/atom
-17.13678
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.1368
eV/atom
Volume/atom
13.02
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
N · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.667

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
0.2689
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.333%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8245
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.087
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9183
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253771
Reference Citation

The crystal structure and related material properties of NdSm2(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3253771, 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_NdSm2(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43826811
_cell_length_b   6.43826841
_cell_length_c   6.43826882
_cell_angle_alpha   148.37608212
_cell_angle_beta   121.98979355
_cell_angle_gamma   67.58723945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSm2(BN2)2
_chemical_formula_sum   'Nd1 Sm2 B2 N4'
_cell_volume   117.21140364
_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  0.00000000  0.00000000  0.00000000  1.0
  Sm  Sm1  1  0.70176843  0.20176843  0.50000000  1.0
  Sm  Sm2  1  0.29823157  0.79823157  0.50000000  1.0
  B  B3  1  0.35779197  0.50000000  0.85779197  1.0
  B  B4  1  0.64220803  0.50000000  0.14220803  1.0
  N  N5  1  0.36526226  0.62071751  0.74454474  1.0
  N  N6  1  0.87617277  0.62071751  0.25545526  1.0
  N  N7  1  0.12382723  0.37928249  0.74454474  1.0
  N  N8  1  0.63473774  0.37928249  0.25545526  1.0
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