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Nb2FeMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1097352 · Space group: Immm (#71)

Basic Information

Formula
Nb2FeMo
MP-ID
mp-1097352
Elements
3
Sites
4
Density
0.7586
g/cm³
Volume
739.04
ų
Cell a
10.3868
Å
Cell b
10.3868
Å
Cell c
10.3868
Å
α Angle
129.26
°
β Angle
117.13
°
γ Angle
84.90
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
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
10.00 8.8475 100.0 (1,0,0)
11.55 7.6638 36.7 (1,1,-1)
16.36 5.4174 16.9 (1,-1,1)
19.21 4.6212 23.2 (2,1,-1)
20.07 4.4237 20.9 (2,0,0)
23.21 3.8319 7.3 (2,2,-2)
25.34 3.5153 11.8 (2,-1,1)
28.53 3.1284 8.6 (3,1,-1)
30.30 2.9497 7.4 (3,2,-2)
30.31 2.9492 7.4 (3,0,0)
33.07 2.7087 2.9 (2,-2,2)
35.13 2.5546 2.5 (3,3,-3)
35.14 2.5539 4.9 (3,-1,1)
38.52 2.3371 3.8 (4,1,-1)
38.98 2.3106 3.7 (4,2,-2)
40.54 2.2251 1.6 (2,-2,-2)
40.80 2.2119 3.2 (4,0,0)
41.86 2.1579 5.9 (1,-2,-2)
42.10 2.1463 2.9 (4,3,-3)
42.11 2.1456 2.9 (3,-2,2)
42.30 2.1368 2.9 (1,-3,-1)
43.99 2.0582 2.5 (1,-1,-3)
45.23 2.0048 4.7 (0,3,1)
45.47 1.9949 2.3 (4,-1,1)
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Energy Properties

Formation Energy/atom
4.04669
eV/atom
Energy/atom
-5.83288
eV/atom
Energy above Hull
4.1379
eV/atom
Uncorrected Energy
-5.8329
eV/atom
Volume/atom
184.76
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.2104
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.000280
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
4.0105
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.864%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2294
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.434
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1097352
Reference Citation

The crystal structure and related material properties of Nb2FeMo were obtained from the Materials Project database (MP-ID: mp-1097352, 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_Nb2FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.38677764
_cell_length_b   10.38677764
_cell_length_c   10.38677764
_cell_angle_alpha   129.26226431
_cell_angle_beta   117.12551183
_cell_angle_gamma   84.90471570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeMo
_chemical_formula_sum   'Nb2 Fe1 Mo1'
_cell_volume   739.03706002
_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
  Nb  Nb0  1  0.00000000  0.24579100  0.24579100  1.0
  Nb  Nb1  1  0.00000000  0.75420900  0.75420900  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo3  1  0.00000000  0.50000000  0.50000000  1.0
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