Li2Nd2Si2Sb

High-Entropy Materials HEA

MP-ID: mp-3250222 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Nd2Si2Sb

MP-ID

mp-3250222

Elements

Sites

Density

5.3923

g/cm³

Volume

295.81

Å³

Cell a

9.7665

Cell b

9.7665

Cell c

6.8949

α Angle

90.00

β Angle

90.00

γ Angle

153.27

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
15.88	5.5805	1.6	(1,-1,1)
20.21	4.3929	42.2	(1,0,0)
22.73	3.9122	8.2	(2,-2,1)
24.02	3.7049	4.2	(1,0,1)
24.21	3.6768	13.2	(2,-1,0)
25.84	3.4475	45.2	(0,0,2)
27.52	3.2408	1.6	(1,-1,2)
30.75	2.9077	5.2	(3,-2,0)
31.07	2.8782	44.8	(3,-3,1)
33.03	2.7120	56.7	(1,0,2)
33.45	2.6792	100.0	(3,-2,1)
35.70	2.5149	6.0	(2,-1,2)
37.87	2.3755	1.4	(4,-4,0)
39.93	2.2576	23.9	(1,1,0)
40.15	2.2459	5.1	(4,-4,1)
40.59	2.2227	4.5	(3,-2,2)
40.94	2.2045	1.4	(3,-4,1)
40.94	2.2045	1.4	(4,-3,1)
43.75	2.0689	5.9	(2,-2,3)
46.44	1.9554	2.6	(3,-1,1)
46.60	1.9489	2.2	(2,-1,3)
47.12	1.9285	1.4	(4,-3,2)
47.87	1.9004	5.0	(5,-5,0)
48.18	1.8887	16.8	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.87113

eV/atom

Energy/atom

-16.13731

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1373

eV/atom

Volume/atom

21.13

Å³

c/a Ratio

0.7060

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

Li · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.3305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4470

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.790

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250222

Reference Citation

The crystal structure and related material properties of Li2Nd2Si2Sb were obtained from the Materials Project database (MP-ID: mp-3250222, 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_Li2Nd2Si2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76646192
_cell_length_b   9.76646237
_cell_length_c   6.89490768
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.26951982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Nd2Si2Sb
_chemical_formula_sum   'Li4 Nd4 Si4 Sb2'
_cell_volume   295.81271643
_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  0.18580126  0.81419874  0.05746482  1.0
  Li  Li1  1  0.18580126  0.81419874  0.44253518  1.0
  Li  Li2  1  0.81419874  0.18580126  0.94253518  1.0
  Li  Li3  1  0.81419874  0.18580126  0.55746482  1.0
  Nd  Nd4  1  0.35205504  0.64794496  0.25000000  1.0
  Nd  Nd5  1  0.64794496  0.35205504  0.75000000  1.0
  Nd  Nd6  1  0.54668377  0.45331623  0.25000000  1.0
  Nd  Nd7  1  0.45331623  0.54668377  0.75000000  1.0
  Si  Si8  1  0.05710055  0.94289945  0.92437261  1.0
  Si  Si9  1  0.94289945  0.05710055  0.07562739  1.0
  Si  Si10  1  0.94289945  0.05710055  0.42437261  1.0
  Si  Si11  1  0.05710055  0.94289945  0.57562739  1.0
  Sb  Sb12  1  0.71864700  0.28135300  0.25000000  1.0
  Sb  Sb13  1  0.28135300  0.71864700  0.75000000  1.0

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