Li2NdAs2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7779 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Li2NdAs2

MP-ID

mp-7779

Elements

Sites

Density

4.5715

g/cm³

Volume

111.87

Å³

Cell a

4.2864

Cell b

4.2864

Cell c

7.0305

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
12.59	7.0305	79.3	(0,0,0,1)
23.97	3.7121	3.4	(1,-1,0,0)
23.97	3.7121	6.7	(1,0,-1,0)
27.17	3.2826	49.8	(1,-1,0,1)
27.17	3.2826	99.7	(1,0,-1,1)
35.16	2.5524	100.0	(1,0,-1,2)
38.41	2.3435	4.8	(0,0,0,3)
42.16	2.1432	38.9	(2,-1,-1,0)
42.16	2.1432	19.4	(1,1,-2,0)
44.18	2.0501	14.5	(2,-1,-1,1)
44.18	2.0501	7.3	(1,1,-2,1)
45.79	1.9816	40.1	(1,0,-1,3)
49.08	1.8561	1.0	(2,0,-2,0)
50.88	1.7946	8.8	(2,-2,0,1)
50.88	1.7946	17.5	(2,0,-2,1)
52.03	1.7576	9.0	(0,0,0,4)
56.03	1.6413	8.7	(2,-2,0,2)
56.03	1.6413	17.3	(2,0,-2,2)
58.06	1.5886	2.8	(1,0,-1,4)
58.35	1.5816	5.7	(2,-1,-1,3)
58.35	1.5816	2.8	(1,1,-2,3)
63.99	1.4550	4.9	(2,-2,0,3)
63.99	1.4550	9.7	(2,0,-2,3)
66.50	1.4061	1.7	(0,0,0,5)

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Energy Properties

Formation Energy/atom

-1.06073

eV/atom

Energy/atom

-13.78202

eV/atom

Energy above Hull

0.1142

eV/atom

Uncorrected Energy

-4.4623

eV/atom

Volume/atom

22.37

Å³

c/a Ratio

1.6402

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

K_VRH

44.285

GPa

G_VRH

19.862

GPa

Young's Modulus E

51.836

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.230

Vickers Hardness Est.

1.497

GPa

Ductility

Brittle

Anisotropy

0.350

Lame λ

31.044

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.8079

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5648

smaller = more stable mixing

VEC

2.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.254

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.338

Family

Li-rich Multi-Component

Matrix Element

Li · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3500

Homogeneous Poisson ν

0.3050

Debye Temperature

307.3

Sound Velocity

2,329.7

m/s

Homogeneity

0.3050

Related Tasks

Related computation task IDs (3)

aaacepog aaadsrap aaafaxlh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7779

Reference Citation

The crystal structure and related material properties of Li2NdAs2 were obtained from the Materials Project database (MP-ID: mp-7779, 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_Li2NdAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28640285
_cell_length_b   4.28640285
_cell_length_c   7.03044900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NdAs2
_chemical_formula_sum   'Li2 Nd1 As2'
_cell_volume   111.86638552
_cell_formula_units_Z   1
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  0.66666700  0.33333300  0.62410900  1.0
  Li  Li1  1  0.33333300  0.66666700  0.37589100  1.0
  Nd  Nd2  1  0.00000000  0.00000000  0.00000000  1.0
  As  As3  1  0.66666700  0.33333300  0.24415400  1.0
  As  As4  1  0.33333300  0.66666700  0.75584600  1.0

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