NdCoP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018813 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NdCoP

MP-ID

mp-1018813

Elements

Sites

Density

6.7365

g/cm³

Volume

115.43

Å³

Cell a

3.8869

Cell b

3.8869

Cell c

7.6406

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.58	7.6406	19.5	(0,0,1)
23.28	3.8203	11.8	(0,0,2)
25.72	3.4644	100.0	(1,0,1)
32.58	2.7485	28.3	(1,1,0)
32.87	2.7246	55.2	(1,0,2)
34.69	2.5862	30.5	(1,1,1)
35.24	2.5469	19.9	(0,0,3)
40.43	2.2311	90.0	(1,1,2)
42.43	2.1303	17.6	(1,0,3)
46.74	1.9435	44.9	(2,0,0)
47.61	1.9101	2.9	(0,0,4)
48.32	1.8835	1.5	(2,0,1)
48.75	1.8681	1.0	(1,1,3)
52.85	1.7322	5.4	(2,0,2)
53.45	1.7143	27.5	(1,0,4)
54.11	1.6950	27.0	(2,1,1)
58.32	1.5822	20.7	(2,1,2)
59.86	1.5450	16.8	(2,0,3)
60.60	1.5281	1.2	(0,0,5)
64.95	1.4357	9.9	(2,1,3)
68.25	1.3742	14.0	(2,2,0)
68.93	1.3623	3.6	(2,0,4)
70.51	1.3356	18.1	(1,1,5)
73.19	1.2931	2.2	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.93032

eV/atom

Energy/atom

-6.70267

eV/atom

Energy above Hull

0.0905

eV/atom

Uncorrected Energy

-6.7027

eV/atom

Volume/atom

19.24

Å³

c/a Ratio

1.9657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2473

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4405

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.648

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.369

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.333

Related Tasks

Related computation task IDs (5)

aaadmmqj aaadstjh aaadypzd aaaeuuof aaafijyl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018813

Reference Citation

The crystal structure and related material properties of NdCoP were obtained from the Materials Project database (MP-ID: mp-1018813, 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_NdCoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88690900
_cell_length_b   3.88690900
_cell_length_c   7.64057300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCoP
_chemical_formula_sum   'Nd2 Co2 P2'
_cell_volume   115.43424735
_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  0.00000000  0.50000000  0.29967000  1.0
  Nd  Nd1  1  0.50000000  0.00000000  0.70033000  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  P  P4  1  0.00000000  0.50000000  0.84205100  1.0
  P  P5  1  0.50000000  0.00000000  0.15794900  1.0

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