Lu2Fe17C3

High-Entropy Materials HEA Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

Lu2Fe17C3

MP-ID

mp-976603

Elements

Sites

Density

10.6270

g/cm³

Volume

208.65

Å³

Cell a

6.9845

Cell b

6.9845

Cell c

4.9388

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

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

0.7071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7879

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027740

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Steel

Matrix Element

Fe · 0.773

Related Tasks

Related computation task IDs (1)

aaacdorr

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

3D Crystal Structure Rendering

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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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