Lu2CO

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201913 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Lu2CO

MP-ID

mp-3201913

Elements

Sites

Density

11.4147

g/cm³

Volume

109.96

Å³

Cell a

5.8940

Cell b

5.8940

Cell c

5.8940

α Angle

132.27

β Angle

132.27

γ Angle

69.81

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

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
32.37	2.7659	100.0	(1,1,0)
37.20	2.4168	23.4	(2,2,-2)
37.72	2.3848	22.9	(1,-1,1)
37.72	2.3848	22.9	(1,-1,-1)
54.02	1.6975	15.8	(3,1,-1)
54.02	1.6975	15.8	(3,1,-3)
54.41	1.6863	7.9	(2,-2,0)
54.41	1.6863	7.9	(0,0,2)
64.05	1.4538	3.6	(3,3,-2)
64.05	1.4538	10.8	(4,2,-3)
64.75	1.4398	7.3	(3,-1,0)
64.75	1.4398	18.2	(3,-1,-2)
64.75	1.4398	3.6	(2,0,-3)
67.76	1.3830	11.9	(2,2,0)
67.76	1.3830	4.0	(2,2,-4)
79.28	1.2084	2.4	(4,4,-4)
80.56	1.1924	2.5	(2,-2,2)
80.56	1.1924	2.5	(2,-2,-2)
88.87	1.1011	1.6	(4,2,-1)
88.87	1.1011	4.7	(5,1,-2)
88.87	1.1011	3.1	(5,1,-4)
88.87	1.1011	3.1	(4,2,-5)
89.51	1.0950	4.8	(4,-2,-1)
89.51	1.0950	1.6	(1,1,-4)

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Energy Properties

Formation Energy/atom

-2.14260

eV/atom

Energy/atom

-25.16249

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1625

eV/atom

Volume/atom

13.75

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

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.015%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9181

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

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

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201913

Reference Citation

The crystal structure and related material properties of Lu2CO were obtained from the Materials Project database (MP-ID: mp-3201913, 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_Lu2CO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89397822
_cell_length_b   5.89397805
_cell_length_c   5.89397730
_cell_angle_alpha   132.26582013
_cell_angle_beta   132.26581419
_cell_angle_gamma   69.80951867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2CO
_chemical_formula_sum   'Lu4 C2 O2'
_cell_volume   109.96173455
_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  0.75531244  0.75531244  1.00000000  1.0
  Lu  Lu1  1  0.24468756  0.24468756  0.00000000  1.0
  Lu  Lu2  1  0.99468756  0.49468756  0.50000000  1.0
  Lu  Lu3  1  0.50531244  0.00531244  0.50000000  1.0
  C  C4  1  0.00000000  0.00000000  0.00000000  1.0
  C  C5  1  0.75000000  0.25000000  0.50000000  1.0
  O  O6  1  0.50000000  0.50000000  0.00000000  1.0
  O  O7  1  0.25000000  0.75000000  0.50000000  1.0

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