CeNd2As3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248320 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

CeNd2As3

MP-ID

mp-3248320

Elements

Sites

Density

6.5269

g/cm³

Volume

166.23

Å³

Cell a

7.4109

Cell b

7.4109

Cell c

7.4109

α Angle

146.42

β Angle

131.82

γ Angle

60.01

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
25.49	3.4947	12.5	(1,-1,0)
25.50	3.4933	6.3	(1,2,-2)
25.50	3.4933	6.3	(2,1,-1)
29.52	3.0263	100.0	(2,1,-2)
29.53	3.0251	49.9	(1,-1,1)
42.22	2.1405	18.8	(1,-1,-1)
42.24	2.1395	75.1	(0,3,-2)
42.25	2.1393	18.8	(3,3,-3)
49.97	1.8251	3.1	(3,0,-2)
49.97	1.8251	1.0	(1,2,0)
49.99	1.8246	2.1	(3,3,-4)
49.99	1.8246	2.1	(2,4,-3)
49.99	1.8244	1.0	(2,-2,1)
49.99	1.8244	1.0	(1,-1,2)
50.00	1.8242	1.0	(0,3,-3)
50.00	1.8242	1.0	(3,0,0)
52.36	1.7473	10.0	(2,-2,0)
52.36	1.7473	10.0	(0,0,2)
52.38	1.7466	10.0	(2,4,-4)
52.38	1.7466	10.0	(4,2,-2)
61.26	1.5131	6.2	(4,2,-4)
61.26	1.5131	6.2	(2,4,-2)
61.29	1.5125	6.2	(2,-2,2)
67.46	1.3884	1.3	(1,2,-4)

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Energy Properties

Formation Energy/atom

-1.75183

eV/atom

Energy/atom

-24.05170

eV/atom

Energy above Hull

0.0225

eV/atom

Uncorrected Energy

-24.0517

eV/atom

Volume/atom

27.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8730

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

3.4796

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5234

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.792

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (1)

aaahcvfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248320

Reference Citation

The crystal structure and related material properties of CeNd2As3 were obtained from the Materials Project database (MP-ID: mp-3248320, 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_CeNd2As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41085740
_cell_length_b   7.41085766
_cell_length_c   7.41085799
_cell_angle_alpha   146.42346078
_cell_angle_beta   131.81705204
_cell_angle_gamma   60.00648360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNd2As3
_chemical_formula_sum   'Ce1 Nd2 As3'
_cell_volume   166.22645570
_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
  Ce  Ce0  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.66681273  0.66681273  0.00000000  1.0
  Nd  Nd2  1  0.33318727  0.33318727  1.00000000  1.0
  As  As3  1  0.50000000  0.00000000  0.50000000  1.0
  As  As4  1  0.16594702  0.66594702  0.50000000  1.0
  As  As5  1  0.83405298  0.33405298  0.50000000  1.0

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