LuNbC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201547 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LuNbC2

MP-ID

mp-3201547

Elements

Sites

Density

9.5528

g/cm³

Volume

50.74

Å³

Cell a

5.7812

Cell b

5.7812

Cell c

5.7812

α Angle

32.91

β Angle

32.91

γ Angle

32.91

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
16.22	5.4633	25.6	(1,1,1)
32.03	2.7945	12.1	(1,0,0)
32.03	2.7945	6.0	(0,1,0)
32.79	2.7317	57.5	(2,2,2)
33.43	2.6801	54.3	(1,1,0)
33.43	2.6801	54.3	(0,1,1)
33.43	2.6801	54.3	(1,0,1)
38.61	2.3319	100.0	(2,1,1)
38.61	2.3319	50.0	(1,2,1)
42.13	2.1447	3.2	(2,2,1)
42.13	2.1447	3.2	(1,2,2)
42.13	2.1447	3.2	(2,1,2)
50.09	1.8211	2.1	(3,3,3)
50.55	1.8056	1.5	(3,2,2)
50.55	1.8056	3.0	(2,3,2)
55.32	1.6607	17.0	(3,3,2)
55.32	1.6607	34.1	(3,2,3)
56.18	1.6374	16.4	(1,0,-1)
56.18	1.6374	32.8	(1,-1,0)
58.88	1.5685	1.1	(2,1,0)
58.88	1.5685	2.1	(1,2,0)
58.88	1.5685	3.2	(2,0,1)
65.81	1.4191	8.1	(4,3,3)
65.81	1.4191	16.1	(3,4,3)

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Energy Properties

Formation Energy/atom

-0.65670

eV/atom

Energy/atom

-21.33380

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3338

eV/atom

Volume/atom

12.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

0.5120

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.203%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5696

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201547

Reference Citation

The crystal structure and related material properties of LuNbC2 were obtained from the Materials Project database (MP-ID: mp-3201547, 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_LuNbC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78120556
_cell_length_b   5.78120530
_cell_length_c   5.78120505
_cell_angle_alpha   32.90554664
_cell_angle_beta   32.90555243
_cell_angle_gamma   32.90554089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNbC2
_chemical_formula_sum   'Lu1 Nb1 C2'
_cell_volume   50.73940782
_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  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.50000000  0.50000000  0.50000000  1.0
  C  C2  1  0.24269010  0.24269010  0.24269010  1.0
  C  C3  1  0.75730990  0.75730990  0.75730990  1.0

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