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HEAS Data Platform · Materials Science Database

Nb6Fe7

Traditional Materials TRA

MP-ID: mp-1103885 · Space group: R-3m (#166)

Basic Information

Formula
Nb6Fe7
MP-ID
mp-1103885
Elements
2
Sites
13
Density
8.7005
g/cm³
Volume
181.00
ų
Cell a
4.8844
Å
Cell b
4.8844
Å
Cell c
9.2031
Å
α Angle
74.61
°
β Angle
74.61
°
γ Angle
60.00
°
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
21.28 4.1763 1.6 (1,1,1)
25.04 3.5567 1.8 (1,1,2)
34.57 2.5946 11.3 (1,0,3)
36.80 2.4422 90.3 (2,1,1)
38.26 2.3525 3.6 (2,1,2)
40.41 2.2323 68.2 (1,1,4)
41.22 2.1901 19.5 (0,0,4)
42.37 2.1331 100.0 (2,1,3)
42.90 2.1082 40.8 (2,0,1)
43.33 2.0881 5.2 (2,2,2)
43.33 2.0881 2.6 (2,0,0)
43.50 2.0803 57.7 (1,0,4)
45.03 2.0133 24.4 (2,2,0)
46.27 1.9621 39.4 (2,2,3)
48.60 1.8734 18.6 (2,1,4)
49.46 1.8427 13.9 (2,0,3)
50.00 1.8240 1.6 (1,1,5)
51.38 1.7783 3.6 (2,2,4)
51.38 1.7783 1.8 (2,0,-2)
52.21 1.7521 1.3 (0,0,5)
55.79 1.6477 1.2 (2,0,4)
56.43 1.6305 1.7 (2,1,5)
63.74 1.4601 1.3 (0,0,6)
64.86 1.4376 3.1 (3,1,4)
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Energy Properties

Formation Energy/atom
-0.11255
eV/atom
Energy/atom
-9.33547
eV/atom
Energy above Hull
0.0018
eV/atom
Uncorrected Energy
-9.3355
eV/atom
Volume/atom
13.92
ų
c/a Ratio
1.8842

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.4011
μB
Mag. Ordering
FiM
Mag. Sites
11
Magnetization/Volume
0.046420
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.538
Element Family
N/A
Solute Fraction
0.462
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.848
Family
Fe-based Alloy
Matrix Element
Fe · 0.538

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103885
Reference Citation

The crystal structure and related material properties of Nb6Fe7 were obtained from the Materials Project database (MP-ID: mp-1103885, 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_Nb6Fe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88438569
_cell_length_b   4.88438600
_cell_length_c   9.20306590
_cell_angle_alpha   74.61121942
_cell_angle_beta   74.61121789
_cell_angle_gamma   59.99999790
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb6Fe7
_chemical_formula_sum   'Nb6 Fe7'
_cell_volume   180.99759384
_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  0.83297100  0.83297100  0.50108700  1.0
  Nb  Nb1  1  0.16702900  0.16702900  0.49891300  1.0
  Nb  Nb2  1  0.65381600  0.65381600  0.03855300  1.0
  Nb  Nb3  1  0.34618400  0.34618400  0.96144700  1.0
  Nb  Nb4  1  0.55035700  0.55035700  0.34892800  1.0
  Nb  Nb5  1  0.44964300  0.44964300  0.65107200  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe7  1  0.90957200  0.40484100  0.77601600  1.0
  Fe  Fe8  1  0.40484100  0.90957200  0.77601600  1.0
  Fe  Fe9  1  0.90957200  0.90957200  0.77601600  1.0
  Fe  Fe10  1  0.09042800  0.59515900  0.22398400  1.0
  Fe  Fe11  1  0.59515900  0.09042800  0.22398400  1.0
  Fe  Fe12  1  0.09042800  0.09042800  0.22398400  1.0
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