LiNd6Cd22Sb

High-Entropy Materials HEA

MP-ID: mp-3295625 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiNd6Cd22Sb

MP-ID

mp-3295625

Elements

Sites

Density

8.1443

g/cm³

Volume

706.93

Å³

Cell a

9.9992

Cell b

9.9992

Cell c

9.9992

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
12.52	7.0705	3.6	(1,0,1)
12.52	7.0705	7.2	(1,1,0)
17.74	4.9996	1.4	(1,0,-1)
20.83	4.2637	4.7	(1,1,-1)
20.83	4.2637	2.0	(0,1,2)
25.19	3.5352	1.9	(2,2,0)
28.22	3.1620	5.6	(2,1,-1)
28.22	3.1620	2.3	(1,-1,-2)
28.22	3.1620	5.6	(3,2,1)
30.98	2.8865	3.3	(1,-2,1)
30.98	2.8865	23.4	(2,-1,-1)
30.98	2.8865	3.3	(0,1,3)
30.98	2.8865	6.7	(3,3,2)
30.98	2.8865	3.3	(2,3,3)
32.91	2.7214	19.6	(2,-1,2)
32.91	2.7214	75.6	(3,0,0)
32.91	2.7214	36.4	(0,3,2)
32.91	2.7214	9.1	(1,3,3)
32.91	2.7214	10.5	(3,3,3)
35.92	2.4998	100.0	(2,-2,0)
35.92	2.4998	50.0	(2,0,-2)
35.93	2.4998	50.0	(4,2,2)
35.93	2.4998	100.0	(2,4,2)
37.63	2.3903	1.4	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.40446

eV/atom

Energy/atom

-21.96816

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9682

eV/atom

Volume/atom

23.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0065

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.733

Element Family

4d-TM

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4523

J/mol·K

Ω Parameter

0.2175

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.708%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2585

smaller = more stable mixing

VEC

9.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.963

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295625

Reference Citation

The crystal structure and related material properties of LiNd6Cd22Sb were obtained from the Materials Project database (MP-ID: mp-3295625, 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_LiNd6Cd22Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99915421
_cell_length_b   9.99915256
_cell_length_c   9.99915171
_cell_angle_alpha   60.00005957
_cell_angle_beta   60.00003786
_cell_angle_gamma   60.00005173
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNd6Cd22Sb
_chemical_formula_sum   'Li1 Nd6 Cd22 Sb1'
_cell_volume   706.92788039
_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  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.78264101  0.78264049  0.21735979  1.0
  Nd  Nd2  1  0.21735923  0.78263999  0.21735919  1.0
  Nd  Nd3  1  0.78263989  0.21735984  0.21735911  1.0
  Nd  Nd4  1  0.21735899  0.21735951  0.78264021  1.0
  Nd  Nd5  1  0.78264077  0.21736001  0.78264081  1.0
  Nd  Nd6  1  0.21736011  0.78264016  0.78264089  1.0
  Cd  Cd7  1  0.83282750  0.83282809  0.50151710  1.0
  Cd  Cd8  1  0.83282683  0.50151749  0.83282830  1.0
  Cd  Cd9  1  0.50151693  0.83282762  0.83282811  1.0
  Cd  Cd10  1  0.83282722  0.83282761  0.83282785  1.0
  Cd  Cd11  1  0.16717250  0.16717191  0.49848290  1.0
  Cd  Cd12  1  0.16717317  0.49848251  0.16717170  1.0
  Cd  Cd13  1  0.49848307  0.16717238  0.16717189  1.0
  Cd  Cd14  1  0.16717278  0.16717239  0.16717215  1.0
  Cd  Cd15  1  0.61992625  0.61992703  0.14022070  1.0
  Cd  Cd16  1  0.61992667  0.14022041  0.61992694  1.0
  Cd  Cd17  1  0.14022081  0.61992712  0.61992649  1.0
  Cd  Cd18  1  0.61992760  0.61992842  0.61992862  1.0
  Cd  Cd19  1  0.38007375  0.38007297  0.85977930  1.0
  Cd  Cd20  1  0.38007333  0.85977959  0.38007306  1.0
  Cd  Cd21  1  0.85977919  0.38007288  0.38007351  1.0
  Cd  Cd22  1  0.38007240  0.38007158  0.38007138  1.0
  Cd  Cd23  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd24  1  0.50000000  0.00000000  0.50000000  1.0
  Cd  Cd25  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd26  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd27  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd28  1  0.50000000  0.00000000  0.00000000  1.0
  Sb  Sb29  1  0.00000000  0.00000000  0.00000000  1.0

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