Lu2Fe17C3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-974000 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Lu2Fe17C3

MP-ID

mp-974000

Elements

Sites

Density

8.3960

g/cm³

Volume

264.10

Å³

Cell a

6.4622

Cell b

6.4622

Cell c

6.4622

α Angle

82.89

β Angle

82.89

γ Angle

82.89

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
13.90	6.3734	2.0	(1,0,0)
18.57	4.7776	4.3	(1,1,0)
20.77	4.2771	9.7	(1,0,-1)
21.32	4.1675	8.2	(1,1,1)
25.07	3.5515	8.1	(1,1,-1)
28.00	3.1867	4.0	(2,0,0)
29.94	2.9849	43.8	(2,1,0)
29.94	2.9849	21.9	(1,0,2)
31.06	2.8798	11.2	(2,1,1)
31.06	2.8798	5.6	(1,1,2)
32.78	2.7324	18.2	(2,0,-1)
35.12	2.5554	13.2	(2,1,-1)
36.38	2.4694	55.7	(2,-1,-1)
37.66	2.3888	14.0	(2,2,0)
37.66	2.3888	28.0	(2,0,2)
42.26	2.1386	100.0	(2,0,-2)
42.55	2.1245	67.5	(3,0,0)
42.55	2.1245	66.8	(2,-1,2)
43.39	2.0856	29.7	(3,1,0)
43.43	2.0837	46.0	(2,2,2)
43.68	2.0725	13.5	(3,1,1)
43.68	2.0725	6.8	(1,1,3)
47.80	1.9027	10.4	(3,1,-1)
47.80	1.9027	5.2	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.08842

eV/atom

Energy/atom

-8.30327

eV/atom

Energy above Hull

0.0036

eV/atom

Uncorrected Energy

-8.3033

eV/atom

Volume/atom

12.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.0779

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.129030

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

0.877

Family

Steel

Matrix Element

Fe · 0.773

Related Tasks

Related computation task IDs (4)

aaaddltw aaadnits aaadrbrx aaaetlpj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974000

Reference Citation

The crystal structure and related material properties of Lu2Fe17C3 were obtained from the Materials Project database (MP-ID: mp-974000, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Lu2Fe17C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46215805
_cell_length_b   6.46215805
_cell_length_c   6.46215730
_cell_angle_alpha   82.88596521
_cell_angle_beta   82.88596521
_cell_angle_gamma   82.88596507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Fe17C3
_chemical_formula_sum   'Lu2 Fe17 C3'
_cell_volume   264.09916899
_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  0.34216300  0.34216300  0.34216300  1.0
  Lu  Lu1  1  0.65783700  0.65783700  0.65783700  1.0
  Fe  Fe2  1  0.09616800  0.09616800  0.09616800  1.0
  Fe  Fe3  1  0.90383200  0.90383200  0.90383200  1.0
  Fe  Fe4  1  0.71659900  0.28340100  0.00000000  1.0
  Fe  Fe5  1  0.28340100  0.00000000  0.71659900  1.0
  Fe  Fe6  1  0.00000000  0.71659900  0.28340100  1.0
  Fe  Fe7  1  0.28340100  0.71659900  0.00000000  1.0
  Fe  Fe8  1  0.71659900  0.00000000  0.28340100  1.0
  Fe  Fe9  1  0.00000000  0.28340100  0.71659900  1.0
  Fe  Fe10  1  0.14710100  0.65497100  0.65497100  1.0
  Fe  Fe11  1  0.65497100  0.65497100  0.14710100  1.0
  Fe  Fe12  1  0.65497100  0.14710100  0.65497100  1.0
  Fe  Fe13  1  0.34502900  0.85289900  0.34502900  1.0
  Fe  Fe14  1  0.34502900  0.34502900  0.85289900  1.0
  Fe  Fe15  1  0.85289900  0.34502900  0.34502900  1.0
  Fe  Fe16  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe17  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe18  1  0.50000000  0.00000000  0.00000000  1.0
  C  C19  1  0.50000000  0.50000000  0.00000000  1.0
  C  C20  1  0.50000000  0.00000000  0.50000000  1.0
  C  C21  1  0.00000000  0.50000000  0.50000000  1.0

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