Lu2BiC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203004 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Lu2BiC

MP-ID

mp-3203004

Elements

Sites

Density

11.3159

g/cm³

Volume

167.56

Å³

Cell a

3.5923

Cell b

3.5923

Cell c

14.9932

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
28.70	3.1110	35.4	(1,0,-1,0)
33.94	2.6411	100.0	(1,0,-1,3)
33.94	2.6411	50.0	(0,1,-1,3)
35.94	2.4989	27.6	(0,0,0,6)
46.62	1.9482	22.3	(1,0,-1,6)
50.83	1.7962	33.5	(2,-1,-1,0)
59.42	1.5555	3.2	(2,0,-2,0)
59.42	1.5555	1.6	(0,2,-2,0)
62.54	1.4852	17.6	(2,0,-2,3)
62.54	1.4852	8.8	(0,2,-2,3)
63.33	1.4686	25.4	(1,0,-1,9)
63.82	1.4585	10.7	(2,-1,-1,6)
63.82	1.4585	21.5	(1,1,-2,6)
71.43	1.3206	4.2	(2,0,-2,6)
71.43	1.3206	2.1	(0,2,-2,6)
76.20	1.2494	3.4	(0,0,0,12)
81.93	1.1759	1.3	(3,-1,-2,0)
81.93	1.1759	1.3	(2,1,-3,0)
81.93	1.1759	1.3	(1,2,-3,0)
83.35	1.1594	3.8	(1,0,-1,12)
84.68	1.1446	7.8	(3,-1,-2,3)
84.68	1.1446	7.8	(2,1,-3,3)
84.68	1.1446	7.8	(1,2,-3,3)
85.39	1.1369	7.7	(2,0,-2,9)

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Energy Properties

Formation Energy/atom

-0.78066

eV/atom

Energy/atom

-36.93297

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.9330

eV/atom

Volume/atom

20.95

Å³

c/a Ratio

4.1737

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Lu · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.250

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

15.1920

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5410

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.169

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahagem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203004

Reference Citation

The crystal structure and related material properties of Lu2BiC were obtained from the Materials Project database (MP-ID: mp-3203004, 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_Lu2BiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59230617
_cell_length_b   3.59230561
_cell_length_c   14.99316702
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000521
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2BiC
_chemical_formula_sum   'Lu4 Bi2 C2'
_cell_volume   167.56009895
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.08352545  1.0
  Lu  Lu1  1  0.66666700  0.33333300  0.41647455  1.0
  Lu  Lu2  1  0.33333300  0.66666600  0.58352445  1.0
  Lu  Lu3  1  0.33333300  0.66666600  0.91647455  1.0
  Bi  Bi4  1  0.33333300  0.66666600  0.25000000  1.0
  Bi  Bi5  1  0.66666700  0.33333300  0.75000000  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0
  C  C7  1  0.00000000  0.00000000  0.50000000  1.0

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