Tm4ReBr4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294055 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Tm4ReBr4

MP-ID

mp-3294055

Elements

Sites

Density

7.8336

g/cm³

Volume

500.93

Å³

Cell a

8.7620

Cell b

8.7620

Cell c

6.5267

α Angle

89.24

β Angle

89.24

γ Angle

89.14

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
10.10	8.7602	100.0	(1,0,0)
14.40	6.1490	1.0	(1,-1,0)
26.21	3.4003	1.7	(2,1,1)
26.59	3.3529	2.1	(2,-1,1)
26.59	3.3529	2.1	(1,-2,-1)
26.63	3.3475	2.3	(2,1,-1)
27.33	3.2628	14.1	(0,0,2)
28.61	3.1204	1.0	(2,2,0)
29.34	3.0446	2.0	(1,0,-2)
31.03	2.8822	2.7	(1,-1,2)
31.17	2.8696	5.4	(1,1,-2)
32.17	2.7826	4.4	(3,1,0)
32.46	2.7580	2.1	(3,-1,0)
32.46	2.7580	2.1	(1,-3,0)
34.05	2.6332	9.3	(2,0,2)
34.49	2.6004	5.3	(2,0,-2)
34.84	2.5751	19.4	(3,1,1)
35.22	2.5480	21.4	(3,-1,1)
35.27	2.5444	14.4	(3,1,-1)
35.40	2.5354	6.2	(2,1,2)
35.44	2.5329	13.9	(3,-1,-1)
36.01	2.4940	12.4	(2,-1,-2)
36.04	2.4917	5.4	(2,1,-2)
36.74	2.4465	1.2	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.38840

eV/atom

Energy/atom

-28.71399

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7140

eV/atom

Volume/atom

27.83

Å³

c/a Ratio

0.7449

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.704%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8087

smaller = more stable mixing

VEC

8.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.444

Related Tasks

Related computation task IDs (1)

aaahfkwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294055

Reference Citation

The crystal structure and related material properties of Tm4ReBr4 were obtained from the Materials Project database (MP-ID: mp-3294055, 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_Tm4ReBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76197078
_cell_length_b   8.76196984
_cell_length_c   6.52671426
_cell_angle_alpha   89.23884515
_cell_angle_beta   89.23884035
_cell_angle_gamma   89.14062419
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4ReBr4
_chemical_formula_sum   'Tm8 Re2 Br8'
_cell_volume   500.92623763
_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
  Tm  Tm0  1  0.75120489  0.09910939  0.98659730  1.0
  Tm  Tm1  1  0.09910939  0.75120489  0.48659730  1.0
  Tm  Tm2  1  0.09716726  0.24762764  0.99011748  1.0
  Tm  Tm3  1  0.24762764  0.09716726  0.49011748  1.0
  Tm  Tm4  1  0.90283274  0.75237236  0.00988252  1.0
  Tm  Tm5  1  0.90089061  0.24879511  0.51340270  1.0
  Tm  Tm6  1  0.24879511  0.90089061  0.01340270  1.0
  Tm  Tm7  1  0.75237236  0.90283274  0.50988252  1.0
  Re  Re8  1  0.99353214  0.00646786  0.25000000  1.0
  Re  Re9  1  0.00646786  0.99353214  0.75000000  1.0
  Br  Br10  1  0.57697325  0.18562349  0.58971999  1.0
  Br  Br11  1  0.80843673  0.58236980  0.40699827  1.0
  Br  Br12  1  0.41763020  0.19156327  0.09300173  1.0
  Br  Br13  1  0.19156327  0.41763020  0.59300173  1.0
  Br  Br14  1  0.58236980  0.80843673  0.90699827  1.0
  Br  Br15  1  0.42302675  0.81437651  0.41028001  1.0
  Br  Br16  1  0.18562349  0.57697325  0.08971999  1.0
  Br  Br17  1  0.81437651  0.42302675  0.91028001  1.0

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