Nd5P3S2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294764 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Nd5P3S2

MP-ID

mp-3294764

Elements

Sites

Density

5.8338

g/cm³

Volume

499.98

Å³

Cell a

10.9591

Cell b

10.9591

Cell c

7.1509

α Angle

83.72

β Angle

83.72

γ Angle

141.85

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
26.37	3.3803	57.9	(3,-2,1)
26.41	3.3753	28.8	(1,1,0)
26.45	3.3694	28.8	(0,0,2)
30.57	2.9243	100.0	(3,-2,-1)
30.58	2.9233	50.0	(1,1,2)
43.70	2.0715	18.3	(5,-5,0)
43.76	2.0688	36.5	(4,-1,1)
43.82	2.0661	36.5	(3,-2,3)
43.86	2.0642	18.2	(1,1,-2)
51.78	1.7655	9.6	(6,-4,0)
51.81	1.7647	9.6	(5,-5,2)
51.84	1.7636	4.8	(2,2,2)
51.85	1.7635	9.5	(4,-1,3)
51.88	1.7625	9.5	(4,-1,-1)
51.92	1.7611	4.8	(1,1,4)
51.93	1.7608	9.5	(3,-2,-3)
54.28	1.6901	19.2	(6,-4,2)
54.36	1.6877	9.5	(2,2,0)
54.46	1.6847	9.5	(0,0,4)
63.64	1.4622	11.8	(6,-4,-2)
63.67	1.4616	5.9	(2,2,4)
70.00	1.3440	3.8	(8,-7,1)
70.07	1.3429	3.8	(7,-3,2)
70.13	1.3419	3.8	(5,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.05206

eV/atom

Energy/atom

-21.06850

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0685

eV/atom

Volume/atom

25.00

Å³

c/a Ratio

0.6525

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Nd · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.300

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5605

J/mol·K

Ω Parameter

0.0726

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.677%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6179

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.835

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9372

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.480

Family

Interstitial Alloy

Matrix Element

Nd · 0.500

Related Tasks

Related computation task IDs (1)

aaahflxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294764

Reference Citation

The crystal structure and related material properties of Nd5P3S2 were obtained from the Materials Project database (MP-ID: mp-3294764, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nd5P3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.95911927
_cell_length_b   10.95911915
_cell_length_c   7.15090234
_cell_angle_alpha   83.72231820
_cell_angle_beta   83.72231755
_cell_angle_gamma   141.84724582
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5P3S2
_chemical_formula_sum   'Nd10 P6 S4'
_cell_volume   499.98136877
_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
  Nd  Nd0  1  0.60361207  0.90110615  0.99727257  1.0
  Nd  Nd1  1  0.19370852  0.29616257  0.99970623  1.0
  Nd  Nd2  1  0.09889385  0.39638793  0.50272743  1.0
  Nd  Nd3  1  0.80629148  0.70383743  0.00029377  1.0
  Nd  Nd4  1  0.70383743  0.80629148  0.50029377  1.0
  Nd  Nd5  1  0.39638793  0.09889385  0.00272743  1.0
  Nd  Nd6  1  0.29616257  0.19370852  0.49970623  1.0
  Nd  Nd7  1  0.00000000  0.50000000  0.00000000  1.0
  Nd  Nd8  1  0.90110615  0.60361207  0.49727257  1.0
  Nd  Nd9  1  0.50000000  0.00000000  0.50000000  1.0
  P  P10  1  0.35005973  0.64994027  0.75000000  1.0
  P  P11  1  0.94980954  0.05019046  0.75000000  1.0
  P  P12  1  0.84969538  0.15030462  0.25000000  1.0
  P  P13  1  0.15030462  0.84969538  0.75000000  1.0
  P  P14  1  0.05019046  0.94980954  0.25000000  1.0
  P  P15  1  0.64994027  0.35005973  0.25000000  1.0
  S  S16  1  0.75002486  0.24997514  0.75000000  1.0
  S  S17  1  0.55041469  0.44958531  0.75000000  1.0
  S  S18  1  0.44958531  0.55041469  0.25000000  1.0
  S  S19  1  0.24997514  0.75002486  0.25000000  1.0

Get direct link