NaLiCO3

High-Entropy Materials HEA

MP-ID: mp-648988 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NaLiCO3

MP-ID

mp-648988

Elements

Sites

Density

1.7746

g/cm³

Volume

252.48

Å³

Cell a

7.9563

Cell b

7.9563

Cell c

4.6055

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
12.85	6.8904	23.7	(1,0,-1,0)
19.27	4.6055	100.0	(0,0,0,1)
22.35	3.9782	55.5	(2,-1,-1,0)
23.23	3.8289	6.2	(1,0,-1,1)
25.86	3.4452	13.4	(2,0,-2,0)
32.45	2.7587	5.3	(2,0,-2,1)
34.44	2.6043	4.3	(3,-1,-2,0)
39.12	2.3027	43.5	(0,0,0,2)
39.22	2.2968	5.7	(3,0,-3,0)
39.76	2.2670	12.2	(3,-1,-2,1)
41.34	2.1840	1.9	(1,0,-1,2)
44.06	2.0554	6.6	(3,0,-3,1)
45.51	1.9929	13.7	(2,-1,-1,2)
45.61	1.9891	42.3	(4,-2,-2,0)
47.49	1.9145	3.9	(2,0,-2,2)
47.58	1.9110	6.7	(4,-1,-3,0)
49.94	1.8260	8.7	(4,-2,-2,1)
51.79	1.7651	14.6	(4,-1,-3,1)
53.09	1.7251	1.3	(3,-1,-2,2)
53.17	1.7226	3.7	(4,0,-4,0)
56.60	1.6262	3.4	(3,0,-3,2)
57.09	1.6134	5.3	(4,0,-4,1)
57.09	1.6134	2.6	(4,-4,0,1)
60.29	1.5352	2.4	(0,0,0,3)

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Energy Properties

Formation Energy/atom

0.04790

eV/atom

Energy/atom

-4.50636

eV/atom

Energy above Hull

2.2139

eV/atom

Uncorrected Energy

-4.1629

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

0.5788

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0145

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.3351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1121

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.725

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacbbfb aaaddgvw aaadtbhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-648988

Reference Citation

The crystal structure and related material properties of NaLiCO3 were obtained from the Materials Project database (MP-ID: mp-648988, 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_NaLiCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95630144
_cell_length_b   7.95630144
_cell_length_c   4.60546100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiCO3
_chemical_formula_sum   'Na3 Li3 C3 O9'
_cell_volume   252.47955635
_cell_formula_units_Z   3
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
  Na  Na0  1  0.66666700  0.33333300  0.00000000  1.0
  Na  Na1  1  0.33333300  0.66666700  0.00000000  1.0
  Na  Na2  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.49488900  0.50511100  0.50000000  1.0
  Li  Li4  1  0.01022300  0.50511100  0.50000000  1.0
  Li  Li5  1  0.49488900  0.98977700  0.50000000  1.0
  C  C6  1  0.33333300  0.66666700  0.50000000  1.0
  C  C7  1  0.00000000  0.00000000  0.00000000  1.0
  C  C8  1  0.66666700  0.33333300  0.50000000  1.0
  O  O9  1  0.48693800  0.51306200  0.00000000  1.0
  O  O10  1  0.17845000  0.35690100  0.00000000  1.0
  O  O11  1  0.90550200  0.81100500  0.00000000  1.0
  O  O12  1  0.02612400  0.51306200  0.00000000  1.0
  O  O13  1  0.90550200  0.09449800  0.00000000  1.0
  O  O14  1  0.48693800  0.97387600  0.00000000  1.0
  O  O15  1  0.17845000  0.82155000  0.00000000  1.0
  O  O16  1  0.64309900  0.82155000  0.00000000  1.0
  O  O17  1  0.18899500  0.09449800  0.00000000  1.0

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