Li2Ca3N6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1020010 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Ca3N6

MP-ID

mp-1020010

Elements

Sites

Density

2.5970

g/cm³

Volume

278.98

Å³

Cell a

8.1768

Cell b

8.1768

Cell c

4.8596

α Angle

90.00

β Angle

90.00

γ Angle

120.84

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
12.45	7.1111	10.6	(1,-1,0,0)
12.61	7.0208	23.3	(1,0,-1,0)
21.74	4.0880	100.0	(2,-1,-1,0)
22.02	4.0365	49.0	(1,1,-2,0)
28.53	3.1283	47.5	(2,-1,-1,1)
28.75	3.1051	35.2	(1,1,-2,1)
31.44	2.8456	1.4	(2,0,-2,1)
37.00	2.4298	77.6	(0,0,0,2)
37.96	2.3704	49.4	(3,-3,0,0)
38.32	2.3486	15.7	(3,-2,-1,1)
38.47	2.3403	72.5	(3,0,-3,0)
38.49	2.3388	9.7	(3,-1,-2,1)
38.77	2.3226	13.8	(2,1,-3,1)
43.32	2.0887	43.2	(2,-1,-1,2)
43.47	2.0817	21.6	(1,1,-2,2)
44.32	2.0440	12.9	(4,-2,-2,0)
44.91	2.0183	7.9	(2,2,-4,0)
48.31	1.8841	47.3	(4,-2,-2,1)
48.86	1.8639	27.5	(2,2,-4,1)
51.40	1.7778	1.0	(4,-4,0,0)
54.05	1.6967	23.3	(3,-3,0,2)
54.43	1.6856	34.1	(3,0,-3,2)
59.06	1.5642	15.7	(4,-2,-2,2)
59.54	1.5525	9.2	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.59371

eV/atom

Energy/atom

-7.92651

eV/atom

Energy above Hull

0.0387

eV/atom

Uncorrected Energy

-5.8998

eV/atom

Volume/atom

12.68

Å³

c/a Ratio

0.5943

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

N · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.545

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.0275

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.062%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0198

smaller = more stable mixing

VEC

3.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-126.652

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.514

Family

Interstitial Alloy

Matrix Element

N · 0.545

Related Tasks

Related computation task IDs (2)

aaacgbwe aaadawzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1020010

Reference Citation

The crystal structure and related material properties of Li2Ca3N6 were obtained from the Materials Project database (MP-ID: mp-1020010, 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_Li2Ca3N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17683466
_cell_length_b   8.17683466
_cell_length_c   4.85958600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.83793682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ca3N6
_chemical_formula_sum   'Li4 Ca6 N12'
_cell_volume   278.97869937
_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
  Li  Li0  1  0.33932800  0.66067200  0.50000000  1.0
  Li  Li1  1  0.33932800  0.66067200  0.00000000  1.0
  Li  Li2  1  0.66067200  0.33932800  0.50000000  1.0
  Li  Li3  1  0.66067200  0.33932800  0.00000000  1.0
  Ca  Ca4  1  0.31837800  0.31837800  0.75000000  1.0
  Ca  Ca5  1  0.68162200  0.68162200  0.25000000  1.0
  Ca  Ca6  1  0.00334100  0.67864600  0.75000000  1.0
  Ca  Ca7  1  0.32135400  0.99665900  0.25000000  1.0
  Ca  Ca8  1  0.99665900  0.32135400  0.25000000  1.0
  Ca  Ca9  1  0.67864600  0.00334100  0.75000000  1.0
  N  N10  1  0.46110000  0.11370600  0.75000000  1.0
  N  N11  1  0.88629400  0.53890000  0.25000000  1.0
  N  N12  1  0.53890000  0.88629400  0.25000000  1.0
  N  N13  1  0.11370600  0.46110000  0.75000000  1.0
  N  N14  1  0.93155700  0.33482800  0.75000000  1.0
  N  N15  1  0.66517200  0.06844300  0.25000000  1.0
  N  N16  1  0.06844300  0.66517200  0.25000000  1.0
  N  N17  1  0.33482800  0.93155700  0.75000000  1.0
  N  N18  1  0.65799100  0.56535000  0.75000000  1.0
  N  N19  1  0.43465000  0.34200900  0.25000000  1.0
  N  N20  1  0.34200900  0.43465000  0.25000000  1.0
  N  N21  1  0.56535000  0.65799100  0.75000000  1.0

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