Na3Nd5Cl15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674645 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na3Nd5Cl15

MP-ID

mp-674645

Elements

Sites

Density

4.0486

g/cm³

Volume

1,084.41

Å³

Cell a

8.8980

Cell b

8.9109

Cell c

14.2015

α Angle

96.25

β Angle

96.12

γ Angle

102.17

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.76	6.9385	98.1	(0,1,1)
12.76	6.9377	100.0	(1,0,1)
12.78	6.9281	99.2	(1,-1,0)
22.18	4.0076	89.5	(1,1,2)
22.21	4.0021	89.4	(1,-2,-1)
22.22	4.0016	89.0	(2,-1,1)
25.68	3.4693	20.8	(0,2,2)
25.68	3.4688	20.2	(2,0,2)
25.72	3.4641	20.1	(2,-2,0)
26.16	3.4058	42.8	(0,1,-4)
26.17	3.4051	43.8	(0,2,-3)
26.18	3.4039	43.8	(1,2,-2)
26.19	3.4031	43.6	(1,0,-4)
26.20	3.4009	43.8	(2,1,-2)
26.22	3.3994	43.0	(2,0,-3)
27.77	3.2130	1.7	(1,1,-4)
31.98	2.7982	17.1	(0,0,5)
31.99	2.7980	16.1	(1,-2,4)
32.00	2.7970	16.7	(0,3,-2)
32.01	2.7959	16.7	(2,2,-1)
32.04	2.7934	16.0	(2,-1,-4)
32.06	2.7921	16.6	(3,0,-2)
32.83	2.7283	1.0	(2,2,-2)
34.18	2.6235	20.2	(1,2,3)

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Energy Properties

Formation Energy/atom

-2.36262

eV/atom

Energy/atom

-4.77975

eV/atom

Energy above Hull

0.0968

eV/atom

Uncorrected Energy

-4.3793

eV/atom

Volume/atom

23.57

Å³

c/a Ratio

1.5960

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0692

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.652

Element Family

Metalloid-Nonmetal

Solute Fraction

0.348

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8762

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2847

J/mol·K

Ω Parameter

2.6857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.353%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0014

smaller = more stable mixing

VEC

4.043

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7976

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.523

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.652

Related Tasks

Related computation task IDs (2)

aaacbxtl aaaebjbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674645

Reference Citation

The crystal structure and related material properties of Na3Nd5Cl15 were obtained from the Materials Project database (MP-ID: mp-674645, 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_Na3Nd5Cl15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89800500
_cell_length_b   8.91084972
_cell_length_c   14.20145536
_cell_angle_alpha   96.25090899
_cell_angle_beta   96.12177502
_cell_angle_gamma   102.16533048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Nd5Cl15
_chemical_formula_sum   'Na6 Nd10 Cl30'
_cell_volume   1084.41241155
_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
  Na  Na0  1  0.58492400  0.58609800  0.91388300  1.0
  Na  Na1  1  0.41507600  0.41390200  0.08611700  1.0
  Na  Na2  1  0.24873900  0.25050800  0.24944200  1.0
  Na  Na3  1  0.91376200  0.91478800  0.58592400  1.0
  Na  Na4  1  0.08623800  0.08521200  0.41407600  1.0
  Na  Na5  1  0.75126100  0.74949200  0.75055800  1.0
  Nd  Nd6  1  0.98231700  0.31700000  0.85287300  1.0
  Nd  Nd7  1  0.21898600  0.88452900  0.94656300  1.0
  Nd  Nd8  1  0.78101400  0.11547100  0.05343700  1.0
  Nd  Nd9  1  0.01768300  0.68300000  0.14712700  1.0
  Nd  Nd10  1  0.58286200  0.91688300  0.24922000  1.0
  Nd  Nd11  1  0.81492600  0.48268700  0.35085900  1.0
  Nd  Nd12  1  0.38575300  0.71743500  0.44682200  1.0
  Nd  Nd13  1  0.61424700  0.28256500  0.55317800  1.0
  Nd  Nd14  1  0.18507400  0.51731300  0.64914100  1.0
  Nd  Nd15  1  0.41713800  0.08311700  0.75078000  1.0
  Cl  Cl16  1  0.25367700  0.56381700  0.85687800  1.0
  Cl  Cl17  1  0.67123500  0.28722900  0.90651200  1.0
  Cl  Cl18  1  0.91717300  0.00064400  0.88933000  1.0
  Cl  Cl19  1  0.06850700  0.36266000  0.06033200  1.0
  Cl  Cl20  1  0.28456400  0.20814900  0.91188000  1.0
  Cl  Cl21  1  0.47058100  0.10116200  0.10639500  1.0
  Cl  Cl22  1  0.52941900  0.89883800  0.89360500  1.0
  Cl  Cl23  1  0.71543600  0.79185100  0.08812000  1.0
  Cl  Cl24  1  0.87158900  0.16109000  0.26023700  1.0
  Cl  Cl25  1  0.93149300  0.63734000  0.93966800  1.0
  Cl  Cl26  1  0.08282700  0.99935600  0.11067000  1.0
  Cl  Cl27  1  0.27387200  0.90007400  0.30606800  1.0
  Cl  Cl28  1  0.32876500  0.71277100  0.09348800  1.0
  Cl  Cl29  1  0.51126500  0.58548600  0.28298400  1.0
  Cl  Cl30  1  0.66167700  0.96179200  0.45656300  1.0
  Cl  Cl31  1  0.74632300  0.43618300  0.14312200  1.0
  Cl  Cl32  1  0.88542700  0.79948500  0.31358100  1.0
  Cl  Cl33  1  0.07871300  0.69181500  0.50593900  1.0
  Cl  Cl34  1  0.12481700  0.51392800  0.29488600  1.0
  Cl  Cl35  1  0.31314000  0.39177600  0.48437100  1.0
  Cl  Cl36  1  0.45462700  0.76300800  0.65545100  1.0
  Cl  Cl37  1  0.54537300  0.23699200  0.34454900  1.0
  Cl  Cl38  1  0.68686000  0.60822400  0.51562900  1.0
  Cl  Cl39  1  0.87518300  0.48607200  0.70511400  1.0
  Cl  Cl40  1  0.92128700  0.30818500  0.49406100  1.0
  Cl  Cl41  1  0.11457300  0.20051500  0.68641900  1.0
  Cl  Cl42  1  0.33832300  0.03820800  0.54343700  1.0
  Cl  Cl43  1  0.48873500  0.41451400  0.71701600  1.0
  Cl  Cl44  1  0.72612800  0.09992600  0.69393200  1.0
  Cl  Cl45  1  0.12841100  0.83891000  0.73976300  1.0

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