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Lu2Fe17C3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976603 · Space group: C2/m (#12)

Basic Information

Formula
Lu2Fe17C3
MP-ID
mp-976603
Elements
3
Sites
22
Density
10.6270
g/cm³
Volume
208.65
ų
Cell a
6.9845
Å
Cell b
6.9845
Å
Cell c
4.9388
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
14.64 6.0488 8.4 (1,0,-1,0)
23.25 3.8256 14.1 (1,0,-1,1)
25.51 3.4923 13.1 (2,-1,-1,0)
29.54 3.0244 100.0 (2,0,-2,0)
31.37 2.8514 70.4 (2,-1,-1,1)
34.78 2.5792 21.4 (2,0,-2,1)
39.41 2.2862 11.3 (3,-1,-2,0)
39.41 2.2862 24.3 (3,-2,-1,0)
43.63 2.0747 7.2 (2,1,-3,1)
43.63 2.0747 23.8 (3,-1,-2,1)
44.96 2.0163 99.7 (3,0,-3,0)
47.54 1.9128 69.1 (2,0,-2,2)
48.79 1.8667 7.4 (3,0,-3,1)
52.40 1.7461 6.0 (4,-2,-2,0)
54.71 1.6776 13.1 (4,-1,-3,0)
54.71 1.6776 14.7 (4,-3,-1,0)
55.85 1.6463 26.6 (4,-2,-2,1)
55.85 1.6463 10.6 (0,0,0,3)
58.07 1.5885 17.0 (4,-1,-3,1)
58.07 1.5885 9.4 (4,-3,-1,1)
59.16 1.5618 3.5 (3,0,-3,2)
59.16 1.5618 2.4 (3,-3,0,2)
61.30 1.5122 19.4 (4,0,-4,0)
62.36 1.4891 6.3 (2,-1,-1,3)
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Energy Properties

Formation Energy/atom
3.64019
eV/atom
Energy/atom
-4.57465
eV/atom
Energy above Hull
3.7322
eV/atom
Uncorrected Energy
-4.5747
eV/atom
Volume/atom
9.48
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
5.7879
μB
Mag. Ordering
FiM
Mag. Sites
15
Magnetization/Volume
0.027740
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.773
Element Family
3d-TM
Solute Fraction
0.227
Interstitial Fraction
0.136

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.7277
J/mol·K
Ω Parameter
0.5696
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.787%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3114
smaller = more stable mixing
VEC
6.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.074
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6271
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.679
Family
Steel
Matrix Element
Fe · 0.773

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-976603
Reference Citation

The crystal structure and related material properties of Lu2Fe17C3 were obtained from the Materials Project database (MP-ID: mp-976603, 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_Lu2Fe17C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98453547
_cell_length_b   6.98453547
_cell_length_c   4.93881200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999500
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Fe17C3
_chemical_formula_sum   'Lu2 Fe17 C3'
_cell_volume   208.65471498
_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
  Lu  Lu0  1  0.65783700  0.65783700  0.65783700  1.0
  Lu  Lu1  1  0.34216300  0.34216300  0.34216300  1.0
  Fe  Fe2  1  0.90383200  0.90383200  0.90383200  1.0
  Fe  Fe3  1  0.09616800  0.09616800  0.09616800  1.0
  Fe  Fe4  1  0.00000000  0.71659900  0.28340100  1.0
  Fe  Fe5  1  0.28340100  0.00000000  0.71659900  1.0
  Fe  Fe6  1  0.71659900  0.28340100  0.00000000  1.0
  Fe  Fe7  1  0.00000000  0.28340100  0.71659900  1.0
  Fe  Fe8  1  0.71659900  0.00000000  0.28340100  1.0
  Fe  Fe9  1  0.28340100  0.71659900  0.00000000  1.0
  Fe  Fe10  1  0.34502900  0.34502900  0.85289900  1.0
  Fe  Fe11  1  0.85289900  0.34502900  0.34502900  1.0
  Fe  Fe12  1  0.34502900  0.85289900  0.34502900  1.0
  Fe  Fe13  1  0.65497100  0.14710100  0.65497100  1.0
  Fe  Fe14  1  0.14710100  0.65497100  0.65497100  1.0
  Fe  Fe15  1  0.65497100  0.65497100  0.14710100  1.0
  Fe  Fe16  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe17  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe18  1  0.00000000  0.00000000  0.50000000  1.0
  C  C19  1  0.00000000  0.50000000  0.50000000  1.0
  C  C20  1  0.50000000  0.00000000  0.50000000  1.0
  C  C21  1  0.50000000  0.50000000  0.00000000  1.0
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