CaCeNpAs3

High-Entropy Materials HEA

MP-ID: mp-3251828 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaCeNpAs3

MP-ID

mp-3251828

Elements

Sites

Density

6.6596

g/cm³

Volume

160.07

Å³

Cell a

7.3400

Cell b

7.3400

Cell c

7.3400

α Angle

146.54

β Angle

132.21

γ Angle

59.60

Space Group

Imm2

Point Group

mm2

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
13.90	6.3695	37.5	(1,1,-1)
16.45	5.3883	51.5	(1,0,0)
22.16	4.0112	21.4	(0,1,0)
25.78	3.4557	20.4	(2,1,-1)
25.86	3.4448	19.7	(0,0,1)
28.02	3.1847	4.9	(2,2,-2)
29.48	3.0301	4.4	(1,1,0)
29.48	3.0301	13.2	(2,0,-1)
29.83	2.9955	89.6	(1,2,-1)
29.83	2.9955	89.6	(2,1,-2)
30.06	2.9732	88.6	(1,-1,1)
33.25	2.6942	9.9	(2,0,0)
37.66	2.3886	5.8	(1,0,1)
37.66	2.3886	5.8	(2,-1,0)
38.44	2.3419	2.7	(3,2,-2)
38.50	2.3385	4.7	(2,2,-1)
38.50	2.3385	14.0	(3,1,-2)
41.38	2.1820	3.4	(2,3,-2)
41.38	2.1820	3.4	(3,2,-3)
41.55	2.1733	1.8	(3,1,-1)
41.55	2.1733	1.8	(1,3,-3)
42.58	2.1232	33.1	(3,3,-3)
42.79	2.1131	33.8	(1,-1,-1)
42.86	2.1102	33.3	(2,1,0)

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Energy Properties

Formation Energy/atom

-1.49924

eV/atom

Energy/atom

-29.00353

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0035

eV/atom

Volume/atom

26.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024990

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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

10.8167

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.881%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5209

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.013

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251828

Reference Citation

The crystal structure and related material properties of CaCeNpAs3 were obtained from the Materials Project database (MP-ID: mp-3251828, 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_CaCeNpAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33998144
_cell_length_b   7.33998125
_cell_length_c   7.33998085
_cell_angle_alpha   146.53665225
_cell_angle_beta   132.20889581
_cell_angle_gamma   59.59729955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCeNpAs3
_chemical_formula_sum   'Ca1 Ce1 Np1 As3'
_cell_volume   160.07013921
_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
  Ca  Ca0  1  0.66671509  0.66671509  0.00000000  1.0
  Ce  Ce1  1  0.00196710  0.00196710  1.00000000  1.0
  Np  Np2  1  0.33233770  0.33233770  0.00000000  1.0
  As  As3  1  0.48830224  0.98830224  0.50000000  1.0
  As  As4  1  0.17288904  0.67288904  0.50000000  1.0
  As  As5  1  0.83778783  0.33778783  0.50000000  1.0

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