Ce5Sn3Hg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294064 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ce5Sn3Hg

MP-ID

mp-3294064

Elements

Sites

Density

7.7504

g/cm³

Volume

538.76

Å³

Cell a

6.6524

Cell b

9.6704

Cell c

9.6704

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
10.56	8.3748	6.7	(0,0,0,1)
18.35	4.8352	3.5	(0,1,-1,1)
26.80	3.3262	3.6	(2,0,-2,0)
31.29	2.8583	23.2	(1,1,-2,2)
32.06	2.7916	93.3	(0,0,0,3)
32.68	2.7404	100.0	(2,1,-3,1)
39.29	2.2930	2.4	(2,1,-3,2)
41.16	2.1929	7.5	(1,1,-2,3)
42.27	2.1383	1.3	(2,3,-5,0)
43.21	2.0937	1.7	(0,0,0,4)
46.43	1.9556	22.1	(2,2,-4,2)
46.43	1.9556	11.1	(2,4,-6,-2)
49.37	1.8459	3.1	(1,2,-3,3)
49.37	1.8459	3.1	(1,3,-4,-5)
49.90	1.8275	1.3	(0,1,-1,4)
49.90	1.8275	1.3	(0,5,-5,-1)
50.24	1.8162	6.2	(3,1,-4,2)
55.23	1.6631	8.4	(4,0,-4,0)
57.15	1.6117	11.5	(0,3,-3,3)
57.46	1.6039	1.9	(3,3,-6,1)
57.54	1.6017	23.7	(2,1,-3,4)
57.54	1.6017	4.7	(2,5,-7,-4)
60.09	1.5397	5.4	(1,2,-3,4)
60.09	1.5397	2.7	(1,6,-7,-2)

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Energy Properties

Formation Energy/atom

-0.71997

eV/atom

Energy/atom

-31.58769

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5877

eV/atom

Volume/atom

29.93

Å³

c/a Ratio

1.4537

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9386

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.556

Element Family

Lanthanide

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

0.1952

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.945%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4225

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.431

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.556

Related Tasks

Related computation task IDs (1)

aaahfkwu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294064

Reference Citation

The crystal structure and related material properties of Ce5Sn3Hg were obtained from the Materials Project database (MP-ID: mp-3294064, 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…

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Raw CIF Data

# generated using pymatgen
data_Ce5Sn3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65239507
_cell_length_b   9.67035235
_cell_length_c   9.67035265
_cell_angle_alpha   119.99999754
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce5Sn3Hg
_chemical_formula_sum   'Ce10 Sn6 Hg2'
_cell_volume   538.75744609
_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  0.74995721  0.70967579  0.70967579  1.0
  Ce  Ce1  1  0.25004279  0.29032421  0.29032421  1.0
  Ce  Ce2  1  0.74995721  1.00000000  0.29032421  1.0
  Ce  Ce3  1  0.25004279  0.00000000  0.70967579  1.0
  Ce  Ce4  1  0.74995721  0.29032421  1.00000000  1.0
  Ce  Ce5  1  0.25004279  0.70967579  0.00000000  1.0
  Ce  Ce6  1  0.00000000  0.66666700  0.33333300  1.0
  Ce  Ce7  1  0.00000000  0.33333300  0.66666700  1.0
  Ce  Ce8  1  0.50000000  0.33333300  0.66666700  1.0
  Ce  Ce9  1  0.50000000  0.66666700  0.33333300  1.0
  Sn  Sn10  1  0.74998587  0.36740324  0.36740324  1.0
  Sn  Sn11  1  0.25001413  0.63259676  0.63259676  1.0
  Sn  Sn12  1  0.74998587  0.00000000  0.63259676  1.0
  Sn  Sn13  1  0.25001413  1.00000000  0.36740324  1.0
  Sn  Sn14  1  0.74998587  0.63259676  0.00000000  1.0
  Sn  Sn15  1  0.25001413  0.36740324  1.00000000  1.0
  Hg  Hg16  1  0.50000000  0.00000000  0.00000000  1.0
  Hg  Hg17  1  0.00000000  0.00000000  0.00000000  1.0

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