LaCoC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078624 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

LaCoC2

MP-ID

mp-1078624

Elements

Sites

Density

6.8331

g/cm³

Volume

107.83

Å³

Cell a

3.8605

Cell b

3.8605

Cell c

7.4082

α Angle

81.27

β Angle

81.27

γ Angle

90.04

Space Group

Point Group

Crystal System

Monoclinic

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
23.32	3.8146	31.7	(1,0,0)
24.61	3.6177	33.7	(0,0,2)
24.65	3.6110	8.6	(1,0,1)
28.07	3.1789	28.7	(1,0,-1)
31.35	2.8529	100.0	(1,0,2)
32.80	2.7307	28.5	(1,-1,0)
33.63	2.6652	69.0	(1,1,0)
35.13	2.5548	66.8	(1,-1,1)
36.77	2.4441	89.9	(1,0,-2)
37.37	2.4067	32.9	(1,1,2)
41.09	2.1967	20.5	(1,0,3)
41.43	2.1795	8.9	(1,-1,2)
46.46	1.9547	5.1	(1,1,-2)
47.39	1.9184	40.7	(2,0,1)
47.60	1.9103	8.3	(1,0,-3)
47.68	1.9073	20.5	(2,0,0)
50.45	1.8089	15.9	(0,0,4)
50.49	1.8077	6.0	(1,-1,3)
50.55	1.8055	8.5	(2,0,2)
51.39	1.7782	11.8	(2,0,-1)
52.56	1.7413	23.1	(1,0,4)
53.08	1.7252	1.2	(2,1,1)
53.84	1.7027	9.7	(2,-1,1)
54.29	1.6896	10.5	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.32271

eV/atom

Energy/atom

-16.04108

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0411

eV/atom

Volume/atom

13.48

Å³

c/a Ratio

1.9190

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

0.3267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.776%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5975

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-70.167

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

C · 0.500

Related Tasks

Related computation task IDs (5)

aaadmmju aaaemttv aaaeuumv aaaeyxlq aaafsakk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078624

Reference Citation

The crystal structure and related material properties of LaCoC2 were obtained from the Materials Project database (MP-ID: mp-1078624, 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_LaCoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86044967
_cell_length_b   3.86044967
_cell_length_c   7.40817360
_cell_angle_alpha   81.27073039
_cell_angle_beta   81.27073039
_cell_angle_gamma   90.03842513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCoC2
_chemical_formula_sum   'La2 Co2 C4'
_cell_volume   107.82985885
_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
  La  La0  1  0.92638970  0.07619620  0.50229348  1.0
  La  La1  1  0.07619620  0.92638970  0.00229348  1.0
  Co  Co2  1  0.37099690  0.51531559  0.69523063  1.0
  Co  Co3  1  0.51531559  0.37099690  0.19523063  1.0
  C  C4  1  0.84847928  0.49165623  0.77371886  1.0
  C  C5  1  0.49165623  0.84847928  0.27371886  1.0
  C  C6  1  0.59492907  0.44203802  0.92575803  1.0
  C  C7  1  0.44203802  0.59492907  0.42575803  1.0

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