TmZnBr18

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296436 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

TmZnBr18

MP-ID

mp-3296436

Elements

Sites

Density

3.7129

g/cm³

Volume

748.05

Å³

Cell a

9.0804

Cell b

9.0763

Cell c

9.0802

α Angle

90.89

β Angle

91.01

γ Angle

90.91

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
9.74	9.0778	2.0	(1,0,0)
9.74	9.0777	1.8	(0,0,1)
9.75	9.0740	1.8	(0,1,0)
13.67	6.4769	28.6	(1,0,-1)
13.69	6.4703	27.8	(1,-1,0)
13.69	6.4687	28.5	(0,1,-1)
13.91	6.3677	100.0	(0,1,1)
13.91	6.3662	99.7	(1,1,0)
13.92	6.3625	98.4	(1,0,1)
16.82	5.2726	19.2	(1,-1,-1)
16.82	5.2708	19.6	(1,1,-1)
16.84	5.2652	18.4	(1,-1,1)
17.20	5.1555	40.4	(1,1,1)
19.56	4.5389	72.1	(2,0,0)
19.56	4.5389	70.9	(0,0,2)
19.57	4.5370	71.2	(0,2,0)
21.74	4.0889	18.6	(2,0,-1)
21.74	4.0889	7.5	(1,0,-2)
21.75	4.0860	8.1	(2,-1,0)
21.76	4.0852	19.2	(0,1,-2)
21.76	4.0849	18.9	(1,-2,0)
21.76	4.0841	8.2	(0,2,-1)
22.03	4.0340	17.4	(0,1,2)
22.04	4.0333	28.9	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.50318

eV/atom

Energy/atom

-14.63776

eV/atom

Energy above Hull

0.0632

eV/atom

Uncorrected Energy

-14.6378

eV/atom

Volume/atom

37.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.900

Element Family

Metalloid-Nonmetal

Solute Fraction

0.100

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.3944

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.2790

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.355%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4574

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.3590

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Br-rich Multi-Component

Matrix Element

Br · 0.900

Related Tasks

Related computation task IDs (1)

aaahfoka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296436

Reference Citation

The crystal structure and related material properties of TmZnBr18 were obtained from the Materials Project database (MP-ID: mp-3296436, 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_TmZnBr18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08037871
_cell_length_b   9.07627153
_cell_length_c   9.08024021
_cell_angle_alpha   90.88568983
_cell_angle_beta   91.00608985
_cell_angle_gamma   90.91378127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmZnBr18
_chemical_formula_sum   'Tm1 Zn1 Br18'
_cell_volume   748.05368693
_cell_formula_units_Z   1
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
  Tm  Tm0  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br2  1  0.80087813  0.46686149  0.51613631  1.0
  Br  Br3  1  0.51617540  0.80081333  0.46582236  1.0
  Br  Br4  1  0.46918724  0.51830851  0.80086147  1.0
  Br  Br5  1  0.19912187  0.53313851  0.48386369  1.0
  Br  Br6  1  0.48382460  0.19918667  0.53417764  1.0
  Br  Br7  1  0.53081276  0.48169149  0.19913853  1.0
  Br  Br8  1  0.90658780  0.36994192  0.76523608  1.0
  Br  Br9  1  0.76511820  0.90670604  0.36962531  1.0
  Br  Br10  1  0.37031368  0.76618105  0.90685097  1.0
  Br  Br11  1  0.09341220  0.63005808  0.23476392  1.0
  Br  Br12  1  0.23488180  0.09329396  0.63037469  1.0
  Br  Br13  1  0.62968632  0.23381895  0.09314903  1.0
  Br  Br14  1  0.00563929  0.97003646  0.71421527  1.0
  Br  Br15  1  0.71427427  0.00519476  0.96969418  1.0
  Br  Br16  1  0.97034579  0.71403317  0.00524977  1.0
  Br  Br17  1  0.99436071  0.02996354  0.28578473  1.0
  Br  Br18  1  0.28572573  0.99480524  0.03030582  1.0
  Br  Br19  1  0.02965421  0.28596683  0.99475023  1.0

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