Li2Nd6Cd21P

High-Entropy Materials HEA

MP-ID: mp-3293057 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Li2Nd6Cd21P

MP-ID

mp-3293057

Elements

Sites

Density

7.9040

g/cm³

Volume

687.19

Å³

Cell a

9.9314

Cell b

9.8852

Cell c

9.8852

α Angle

60.51

β Angle

59.85

γ Angle

59.85

Space Group

Immm

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
10.93	8.0952	1.6	(0,1,0)
10.95	8.0794	1.5	(1,1,1)
12.59	7.0329	3.8	(1,1,0)
12.74	6.9466	7.0	(0,1,1)
17.81	4.9804	1.2	(0,1,-1)
17.86	4.9657	1.8	(2,1,1)
20.99	4.2328	2.0	(2,2,1)
21.16	4.1994	1.1	(0,2,1)
21.96	4.0476	2.0	(0,2,0)
22.00	4.0397	2.5	(2,2,2)
27.70	3.2203	1.2	(3,2,2)
27.80	3.2095	2.8	(1,3,1)
28.41	3.1415	1.2	(3,2,1)
28.67	3.1142	2.6	(1,3,2)
31.19	2.8680	9.2	(1,3,0)
31.25	2.8624	10.6	(3,3,2)
31.40	2.8489	4.1	(0,1,3)
31.40	2.8489	4.1	(0,3,1)
31.43	2.8462	10.8	(2,3,3)
33.09	2.7072	36.5	(2,3,0)
33.13	2.7042	19.7	(3,3,1)
33.20	2.6984	21.2	(0,3,0)
33.27	2.6931	25.3	(3,3,3)
33.48	2.6765	18.7	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.44696

eV/atom

Energy/atom

-20.86324

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8632

eV/atom

Volume/atom

22.91

Å³

c/a Ratio

0.9954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0074

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 · 0.700

Element Family

4d-TM

Solute Fraction

0.300

Interstitial Fraction

0.033

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8655

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1955

J/mol·K

Ω Parameter

0.1814

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2875

smaller = more stable mixing

VEC

9.233

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.415

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6243

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293057

Reference Citation

The crystal structure and related material properties of Li2Nd6Cd21P were obtained from the Materials Project database (MP-ID: mp-3293057, 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_Li2Nd6Cd21P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.93139918
_cell_length_b   9.88522050
_cell_length_c   9.88522083
_cell_angle_alpha   60.50622115
_cell_angle_beta   59.84534582
_cell_angle_gamma   59.84534704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Nd6Cd21P
_chemical_formula_sum   'Li2 Nd6 Cd21 P1'
_cell_volume   687.18729246
_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  0.00000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd2  1  0.79308464  0.79785851  0.20214149  1.0
  Nd  Nd3  1  0.20691536  0.79785851  0.20214149  1.0
  Nd  Nd4  1  0.79356838  0.20643162  0.20643162  1.0
  Nd  Nd5  1  0.20691536  0.20214149  0.79785851  1.0
  Nd  Nd6  1  0.79308464  0.20214149  0.79785851  1.0
  Nd  Nd7  1  0.20643162  0.79356838  0.79356838  1.0
  Cd  Cd8  1  0.83489808  0.82231409  0.50788975  1.0
  Cd  Cd9  1  0.83489808  0.50788975  0.82231409  1.0
  Cd  Cd10  1  0.50893047  0.82944711  0.82944711  1.0
  Cd  Cd11  1  0.83217330  0.82944711  0.82944711  1.0
  Cd  Cd12  1  0.16510192  0.17768591  0.49211025  1.0
  Cd  Cd13  1  0.16510192  0.49211025  0.17768591  1.0
  Cd  Cd14  1  0.49106953  0.17055289  0.17055289  1.0
  Cd  Cd15  1  0.16782670  0.17055289  0.17055289  1.0
  Cd  Cd16  1  0.61802606  0.61653762  0.14741026  1.0
  Cd  Cd17  1  0.61802606  0.14741026  0.61653762  1.0
  Cd  Cd18  1  0.14716979  0.61297225  0.61297225  1.0
  Cd  Cd19  1  0.62688372  0.61297225  0.61297225  1.0
  Cd  Cd20  1  0.38197394  0.38346238  0.85258974  1.0
  Cd  Cd21  1  0.38197394  0.85258974  0.38346238  1.0
  Cd  Cd22  1  0.85283021  0.38702775  0.38702775  1.0
  Cd  Cd23  1  0.37311628  0.38702775  0.38702775  1.0
  Cd  Cd24  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd25  1  0.50000000  0.00000000  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
  P  P29  1  0.00000000  0.00000000  0.00000000  1.0

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