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NdMg5Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104380 · Space group: Cmcm (#63)

Basic Information

Formula
NdMg5Ni
MP-ID
mp-1104380
Elements
3
Sites
14
Density
3.4870
g/cm³
Volume
309.02
ų
Cell a
4.1446
Å
Cell b
5.6094
Å
Cell c
14.3041
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
111.68
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
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
12.38 7.1520 100.0 (0,0,2)
17.01 5.2126 1.4 (0,1,0)
18.11 4.8975 14.6 (0,1,1)
21.09 4.2125 1.1 (0,1,2)
23.09 3.8514 19.9 (1,0,0)
23.93 3.7189 4.3 (1,0,1)
24.90 3.5760 22.9 (0,0,4)
25.32 3.5182 11.6 (0,1,3)
26.28 3.3910 31.4 (1,0,2)
29.82 2.9961 9.6 (1,0,3)
33.66 2.6629 1.4 (1,1,0)
33.66 2.6629 1.4 (1,-2,0)
34.22 2.6206 55.3 (1,0,4)
34.25 2.6179 50.6 (1,1,1)
34.41 2.6063 6.3 (0,2,0)
34.99 2.5641 2.1 (0,2,1)
35.80 2.5079 15.5 (0,1,5)
35.99 2.4955 20.5 (1,1,2)
35.99 2.4955 20.5 (1,-2,2)
36.70 2.4488 20.7 (0,2,2)
37.73 2.3840 10.4 (0,0,6)
38.73 2.3249 6.8 (1,1,3)
39.40 2.2869 11.9 (0,2,3)
41.66 2.1680 4.0 (0,1,6)
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Energy Properties

Formation Energy/atom
-0.12339
eV/atom
Energy/atom
-2.79491
eV/atom
Energy above Hull
0.0007
eV/atom
Uncorrected Energy
-2.7949
eV/atom
Volume/atom
22.07
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
0.0002
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
Mg · 0.714
Element Family
Alkali-AlkEarth
Solute Fraction
0.286
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7963
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6205
J/mol·K
Ω Parameter
0.4215
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.409%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2276
smaller = more stable mixing
VEC
3.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.143
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.821
Family
Mg-based Alloy
Matrix Element
Mg · 0.714

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104380
Reference Citation

The crystal structure and related material properties of NdMg5Ni were obtained from the Materials Project database (MP-ID: mp-1104380, 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_NdMg5Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14455100
_cell_length_b   5.60938028
_cell_length_c   14.30407000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.68048627
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMg5Ni
_chemical_formula_sum   'Nd2 Mg10 Ni2'
_cell_volume   309.02137116
_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  0.61454500  0.22909000  0.25000000  1.0
  Nd  Nd1  1  0.38545500  0.77091000  0.75000000  1.0
  Mg  Mg2  1  0.90083800  0.80167600  0.35797500  1.0
  Mg  Mg3  1  0.09916200  0.19832400  0.64202500  1.0
  Mg  Mg4  1  0.90083800  0.80167600  0.14202500  1.0
  Mg  Mg5  1  0.09916200  0.19832400  0.85797500  1.0
  Mg  Mg6  1  0.20556500  0.41113100  0.42563900  1.0
  Mg  Mg7  1  0.79443500  0.58886900  0.57436100  1.0
  Mg  Mg8  1  0.20556500  0.41113100  0.07436100  1.0
  Mg  Mg9  1  0.79443500  0.58886900  0.92563900  1.0
  Mg  Mg10  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni12  1  0.31635600  0.63271100  0.25000000  1.0
  Ni  Ni13  1  0.68364400  0.36728900  0.75000000  1.0
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