CeNp3Sb5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296058 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

CeNp3Sb5

MP-ID

mp-3296058

Elements

Sites

Density

9.6307

g/cm³

Volume

503.44

Å³

Cell a

9.6207

Cell b

9.6207

Cell c

6.2806

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.44	4.8104	2.4	(2,-1,-1,0)
21.33	4.1659	10.6	(2,0,-2,0)
23.29	3.8189	19.8	(2,-1,-1,1)
28.42	3.1403	16.5	(0,0,0,2)
31.79	2.8151	65.4	(3,-1,-2,1)
32.23	2.7773	97.5	(3,0,-3,0)
34.10	2.6296	100.0	(2,-1,-1,2)
35.81	2.5077	4.2	(2,0,-2,2)
38.98	2.3108	1.4	(4,-3,-1,0)
40.15	2.2461	3.5	(4,-2,-2,1)
40.57	2.2237	1.8	(3,-1,-2,2)
41.65	2.1687	38.2	(4,-1,-3,1)
43.50	2.0804	8.6	(3,0,-3,2)
47.36	1.9196	3.4	(2,-1,-1,3)
47.57	1.9115	2.2	(5,-2,-3,0)
47.57	1.9115	1.1	(3,-5,2,0)
47.62	1.9095	23.5	(4,-2,-2,2)
48.94	1.8612	2.9	(4,-1,-3,2)
49.87	1.8286	4.4	(5,-2,-3,1)
49.87	1.8286	2.2	(3,-5,2,1)
52.49	1.7434	16.2	(3,-1,-2,3)
55.11	1.6664	4.3	(5,0,-5,0)
55.11	1.6664	2.1	(0,5,-5,0)
56.35	1.6328	1.5	(5,-2,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.85650

eV/atom

Energy/atom

-46.23926

eV/atom

Energy above Hull

0.0073

eV/atom

Uncorrected Energy

-46.2393

eV/atom

Volume/atom

27.97

Å³

c/a Ratio

0.6528

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.3532

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.7222

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3791

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.968

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.556

Related Tasks

Related computation task IDs (1)

aaahfnvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296058

Reference Citation

The crystal structure and related material properties of CeNp3Sb5 were obtained from the Materials Project database (MP-ID: mp-3296058, 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_CeNp3Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62073484
_cell_length_b   9.62073394
_cell_length_c   6.28062591
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNp3Sb5
_chemical_formula_sum   'Ce2 Np6 Sb10'
_cell_volume   503.44265555
_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
  Ce  Ce0  1  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.50000000  1.0
  Np  Np2  1  0.38797445  0.00000000  0.75000000  1.0
  Np  Np3  1  0.38797445  0.38797445  0.25000000  1.0
  Np  Np4  1  0.00000000  0.61202555  0.25000000  1.0
  Np  Np5  1  1.00000000  0.38797445  0.75000000  1.0
  Np  Np6  1  0.61202555  0.61202555  0.75000000  1.0
  Np  Np7  1  0.61202555  1.00000000  0.25000000  1.0
  Sb  Sb8  1  0.66666700  0.33333300  0.50000000  1.0
  Sb  Sb9  1  0.33333300  0.66666700  0.00000000  1.0
  Sb  Sb10  1  0.71769096  1.00000000  0.75000000  1.0
  Sb  Sb11  1  0.71769096  0.71769096  0.25000000  1.0
  Sb  Sb12  1  0.33333300  0.66666700  0.50000000  1.0
  Sb  Sb13  1  0.66666700  0.33333300  0.00000000  1.0
  Sb  Sb14  1  0.28230904  0.00000000  0.25000000  1.0
  Sb  Sb15  1  0.28230904  0.28230904  0.75000000  1.0
  Sb  Sb16  1  0.00000000  0.71769096  0.75000000  1.0
  Sb  Sb17  1  1.00000000  0.28230904  0.25000000  1.0

Get direct link