Ce2PaSb4Pt3

High-Entropy Materials HEA

MP-ID: mp-3294692 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula

Ce2PaSb4Pt3

MP-ID

mp-3294692

Elements

Sites

Density

11.1118

g/cm³

Volume

473.29

Å³

Cell a

8.5032

Cell b

8.5032

Cell c

8.5032

α Angle

109.46

β Angle

109.48

γ Angle

109.46

Space Group

I-42d

Point Group

-42m

Crystal System

Tetragonal

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
12.75	6.9426	6.4	(1,-1,0)
18.07	4.9097	3.5	(1,1,-1)
22.18	4.0086	35.4	(2,0,-1)
22.18	4.0082	41.3	(1,-2,1)
25.66	3.4717	14.3	(0,2,0)
25.66	3.4713	4.6	(0,2,-2)
25.66	3.4713	13.7	(2,-2,0)
28.75	3.1052	4.7	(1,2,-1)
28.75	3.1051	5.2	(2,-2,-1)
28.75	3.1051	5.2	(2,1,-1)
28.76	3.1045	9.9	(2,-2,1)
34.17	2.6243	100.0	(1,-3,0)
34.17	2.6242	96.4	(2,-3,0)
34.17	2.6242	32.1	(3,0,-1)
34.17	2.6240	92.3	(2,-3,1)
36.61	2.4549	1.9	(2,2,-2)
41.11	2.1957	59.3	(1,3,-1)
41.11	2.1956	45.3	(3,-3,-1)
41.12	2.1953	56.8	(3,-3,1)
43.22	2.0934	3.9	(1,-4,1)
43.22	2.0934	11.8	(1,2,1)
43.22	2.0933	13.6	(4,-2,-1)
43.22	2.0933	4.5	(1,1,2)
45.24	2.0043	26.5	(4,0,-2)

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Energy Properties

Formation Energy/atom

-1.14702

eV/atom

Energy/atom

-40.72959

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.7296

eV/atom

Volume/atom

23.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0010

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.5290

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.251%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4353

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.586

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfluy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294692

Reference Citation

The crystal structure and related material properties of Ce2PaSb4Pt3 were obtained from the Materials Project database (MP-ID: mp-3294692, 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_Ce2PaSb4Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50322459
_cell_length_b   8.50322541
_cell_length_c   8.50322467
_cell_angle_alpha   109.46492320
_cell_angle_beta   109.48382000
_cell_angle_gamma   109.46492142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2PaSb4Pt3
_chemical_formula_sum   'Ce4 Pa2 Sb8 Pt6'
_cell_volume   473.29190741
_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  0.25000000  0.12325325  0.87325325  1.0
  Ce  Ce1  1  0.75000000  0.37674675  0.62674675  1.0
  Ce  Ce2  1  0.12674675  0.87674675  0.25000000  1.0
  Ce  Ce3  1  0.37325325  0.62325325  0.75000000  1.0
  Pa  Pa4  1  0.87500000  0.25000000  0.12500000  1.0
  Pa  Pa5  1  0.62500000  0.75000000  0.37500000  1.0
  Sb  Sb6  1  0.66975444  0.49981857  0.00085572  1.0
  Sb  Sb7  1  0.50103714  0.00018143  0.66993587  1.0
  Sb  Sb8  1  0.99896286  0.66889872  0.49914428  1.0
  Sb  Sb9  1  0.83024556  0.83110128  0.83006413  1.0
  Sb  Sb10  1  0.50085572  0.99981857  0.16975444  1.0
  Sb  Sb11  1  0.16993587  0.50018143  0.00103714  1.0
  Sb  Sb12  1  0.99914428  0.16889872  0.49896286  1.0
  Sb  Sb13  1  0.33006413  0.33110128  0.33024556  1.0
  Pt  Pt14  1  0.37500000  0.25000000  0.62500000  1.0
  Pt  Pt15  1  0.12500000  0.75000000  0.87500000  1.0
  Pt  Pt16  1  0.25000000  0.62271916  0.37271916  1.0
  Pt  Pt17  1  0.75000000  0.87728084  0.12728084  1.0
  Pt  Pt18  1  0.62728084  0.37728084  0.25000000  1.0
  Pt  Pt19  1  0.87271916  0.12271916  0.75000000  1.0

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