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MgNb2

Traditional Materials TRA

MP-ID: mp-1061635 · Space group: R-3m (#166)

Basic Information

Formula
MgNb2
MP-ID
mp-1061635
Elements
2
Sites
3
Density
6.0725
g/cm³
Volume
57.46
ų
Cell a
7.9714
Å
Cell b
7.9714
Å
Cell c
7.9714
Å
α Angle
21.09
°
β Angle
21.09
°
γ Angle
21.09
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
11.36 7.7913 100.0 (1,1,1)
22.83 3.8957 20.3 (2,2,2)
34.54 2.5971 67.6 (3,3,3)
35.74 2.5125 4.6 (0,0,1)
35.74 2.5125 9.1 (1,0,0)
36.37 2.4701 29.4 (1,1,0)
36.37 2.4701 58.8 (1,0,1)
38.82 2.3195 30.5 (1,1,2)
38.82 2.3195 61.1 (2,1,1)
40.58 2.2231 27.1 (2,2,1)
40.58 2.2231 54.1 (2,1,2)
44.99 2.0151 16.0 (2,2,3)
44.99 2.0151 32.0 (3,2,2)
46.63 1.9478 3.0 (4,4,4)
47.57 1.9114 1.9 (3,3,2)
47.57 1.9114 3.8 (3,2,3)
53.39 1.7160 1.4 (3,3,4)
53.39 1.7160 2.9 (4,3,3)
56.59 1.6264 7.9 (4,4,3)
56.59 1.6264 15.9 (4,3,4)
59.30 1.5583 1.4 (5,5,5)
63.50 1.4650 20.5 (5,4,4)
63.79 1.4591 21.6 (1,0,-1)
63.79 1.4591 10.8 (1,-1,0)
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Energy Properties

Formation Energy/atom
0.29950
eV/atom
Energy/atom
-6.97819
eV/atom
Energy above Hull
0.2995
eV/atom
Uncorrected Energy
-6.9782
eV/atom
Volume/atom
19.15
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0043
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.668
Family
Binary Alloy
Matrix Element
Nb · 0.667

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1061635
Reference Citation

The crystal structure and related material properties of MgNb2 were obtained from the Materials Project database (MP-ID: mp-1061635, 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_MgNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97140878
_cell_length_b   7.97140878
_cell_length_c   7.97140883
_cell_angle_alpha   21.09326359
_cell_angle_beta   21.09326359
_cell_angle_gamma   21.09325621
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2
_chemical_formula_sum   'Mg1 Nb2'
_cell_volume   57.45717735
_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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.77785500  0.77785500  0.77785500  1.0
  Nb  Nb2  1  0.22214500  0.22214500  0.22214500  1.0
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