Ce3Tm2Sn3Br

High-Entropy Materials HEA

MP-ID: mp-3296799 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ce3Tm2Sn3Br

MP-ID

mp-3296799

Elements

Sites

Density

7.7068

g/cm³

Volume

514.64

Å³

Cell a

9.3704

Cell b

9.3704

Cell c

6.7679

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

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
10.90	8.1150	2.1	(1,0,-1,0)
18.94	4.6852	2.4	(2,-1,-1,0)
26.34	3.3840	6.8	(0,0,0,2)
28.58	3.1233	3.9	(1,0,-1,2)
29.11	3.0672	9.4	(3,-1,-2,0)
32.04	2.7937	54.1	(3,-1,-2,1)
32.64	2.7433	100.0	(2,-1,-1,2)
33.12	2.7050	22.9	(3,0,-3,0)
33.12	2.7050	45.8	(3,-3,0,0)
34.51	2.5988	1.5	(2,-2,0,2)
38.43	2.3426	2.3	(4,-2,-2,0)
42.32	2.1357	4.8	(4,-1,-3,1)
42.32	2.1357	9.6	(4,-3,-1,1)
44.67	2.0288	1.3	(4,0,-4,0)
47.19	1.9261	25.5	(4,-2,-2,2)
48.58	1.8740	1.0	(4,-1,-3,2)
50.20	1.8173	10.3	(3,-1,-2,3)
50.20	1.8173	5.2	(2,-3,1,3)
50.87	1.7950	9.3	(5,-2,-3,1)
51.61	1.7709	2.0	(5,-1,-4,0)
51.61	1.7708	3.9	(5,-4,-1,0)
52.60	1.7400	2.0	(4,0,-4,2)
52.60	1.7400	4.1	(4,-4,0,2)
54.21	1.6920	10.2	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-1.03508

eV/atom

Energy/atom

-28.84190

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.8419

eV/atom

Volume/atom

28.59

Å³

c/a Ratio

0.7223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9435

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.7664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.620%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5930

smaller = more stable mixing

VEC

5.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.620

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoxz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296799

Reference Citation

The crystal structure and related material properties of Ce3Tm2Sn3Br were obtained from the Materials Project database (MP-ID: mp-3296799, 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_Ce3Tm2Sn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37043130
_cell_length_b   9.37043024
_cell_length_c   6.76789607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999673
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Tm2Sn3Br
_chemical_formula_sum   'Ce6 Tm4 Sn6 Br2'
_cell_volume   514.63988273
_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  0.73017100  0.00000000  0.75000000  1.0
  Ce  Ce1  1  0.73017100  0.73017100  0.25000000  1.0
  Ce  Ce2  1  0.00000000  0.26982900  0.25000000  1.0
  Ce  Ce3  1  1.00000000  0.73017100  0.75000000  1.0
  Ce  Ce4  1  0.26982900  0.26982900  0.75000000  1.0
  Ce  Ce5  1  0.26982900  1.00000000  0.25000000  1.0
  Tm  Tm6  1  0.66666700  0.33333300  0.00000000  1.0
  Tm  Tm7  1  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm8  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm9  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn10  1  0.61020489  0.61020489  0.75000000  1.0
  Sn  Sn11  1  0.00000000  0.61020489  0.25000000  1.0
  Sn  Sn12  1  0.61020489  1.00000000  0.25000000  1.0
  Sn  Sn13  1  0.38979511  0.00000000  0.75000000  1.0
  Sn  Sn14  1  1.00000000  0.38979511  0.75000000  1.0
  Sn  Sn15  1  0.38979511  0.38979511  0.25000000  1.0
  Br  Br16  1  0.00000000  0.00000000  0.50000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.00000000  1.0

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