Ce2PaTiSb5

High-Entropy Materials HEA

MP-ID: mp-3296501 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ce2PaTiSb5

MP-ID

mp-3296501

Elements

Sites

Density

8.1543

g/cm³

Volume

475.67

Å³

Cell a

9.3463

Cell b

9.4242

Cell c

6.2188

α Angle

90.00

β Angle

90.00

γ Angle

119.73

Space Group

Cmcm

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
10.81	8.1840	9.1	(0,1,0)
10.90	8.1163	17.1	(1,0,0)
10.90	8.1163	17.1	(1,-1,0)
17.97	4.9364	6.0	(1,0,1)
18.83	4.7119	4.4	(1,1,0)
18.83	4.7119	4.4	(1,-2,0)
23.69	3.7556	8.4	(1,1,1)
23.69	3.7556	8.4	(1,-2,1)
23.82	3.7359	13.3	(2,-1,1)
26.22	3.3986	1.5	(2,0,1)
26.22	3.3986	1.5	(2,-2,1)
28.71	3.1094	58.8	(0,0,2)
28.90	3.0896	11.0	(1,2,0)
28.90	3.0896	11.0	(1,-3,0)
29.00	3.0786	4.4	(2,1,0)
29.00	3.0786	4.4	(2,-3,0)
29.18	3.0605	6.2	(3,-1,0)
29.18	3.0605	6.2	(3,-2,0)
30.76	2.9067	12.3	(0,1,2)
32.36	2.7669	34.1	(1,2,1)
32.36	2.7669	34.1	(1,-3,1)
32.45	2.7590	56.8	(2,1,1)
32.45	2.7590	56.8	(2,-3,1)
32.61	2.7460	55.6	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.93450

eV/atom

Energy/atom

-32.04635

eV/atom

Energy above Hull

0.0225

eV/atom

Uncorrected Energy

-32.0464

eV/atom

Volume/atom

26.43

Å³

c/a Ratio

0.6654

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0426

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012700

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

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.4778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.377%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3866

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.189

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296501

Reference Citation

The crystal structure and related material properties of Ce2PaTiSb5 were obtained from the Materials Project database (MP-ID: mp-3296501, 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_Ce2PaTiSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34631539
_cell_length_b   9.42422440
_cell_length_c   6.21876666
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.72684687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2PaTiSb5
_chemical_formula_sum   'Ce4 Pa2 Ti2 Sb10'
_cell_volume   475.67437806
_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  0.99726157  0.61533431  0.25000000  1.0
  Ce  Ce1  1  0.00273843  0.38466569  0.75000000  1.0
  Ce  Ce2  1  0.38192726  0.38466569  0.25000000  1.0
  Ce  Ce3  1  0.61807274  0.61533431  0.75000000  1.0
  Pa  Pa4  1  0.60632389  1.00000000  0.25000000  1.0
  Pa  Pa5  1  0.39367611  0.00000000  0.75000000  1.0
  Ti  Ti6  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb8  1  0.25897195  0.00000000  0.25000000  1.0
  Sb  Sb9  1  0.74102805  1.00000000  0.75000000  1.0
  Sb  Sb10  1  0.99157435  0.24861043  0.25000000  1.0
  Sb  Sb11  1  0.00842565  0.75138957  0.75000000  1.0
  Sb  Sb12  1  0.74296392  0.75138957  0.25000000  1.0
  Sb  Sb13  1  0.25703608  0.24861043  0.75000000  1.0
  Sb  Sb14  1  0.33661877  0.67323855  0.00000000  1.0
  Sb  Sb15  1  0.66338123  0.32676145  0.00000000  1.0
  Sb  Sb16  1  0.66338123  0.32676145  0.50000000  1.0
  Sb  Sb17  1  0.33661877  0.67323855  0.50000000  1.0

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