Lu4ReCl4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296783 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Lu4ReCl4

MP-ID

mp-3296783

Elements

Sites

Density

7.6951

g/cm³

Volume

443.62

Å³

Cell a

8.3209

Cell b

8.3209

Cell c

6.4079

α Angle

89.61

β Angle

89.61

γ Angle

89.33

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
10.63	8.3202	100.0	(1,0,0)
14.97	5.9180	1.6	(1,1,0)
15.15	5.8491	1.5	(1,-1,0)
27.51	3.2420	5.2	(2,1,1)
27.74	3.2162	6.4	(2,1,-1)
27.79	3.2107	8.3	(2,-1,1)
27.85	3.2038	10.3	(0,0,2)
27.86	3.2023	3.6	(2,-1,-1)
31.85	2.8099	2.4	(1,-1,2)
31.89	2.8061	2.3	(1,1,-2)
33.95	2.6404	3.2	(3,1,0)
34.20	2.6219	3.2	(3,-1,0)
35.24	2.5467	6.9	(2,0,2)
35.48	2.5300	7.2	(2,0,-2)
36.70	2.4487	11.3	(3,1,1)
36.78	2.4438	7.4	(2,1,2)
36.93	2.4338	11.1	(3,1,-1)
36.99	2.4303	7.4	(1,-3,-1)
36.99	2.4303	7.4	(3,-1,1)
37.05	2.4267	3.4	(2,-1,2)
37.10	2.4230	8.7	(3,-1,-1)
37.12	2.4218	5.5	(2,1,-2)
37.16	2.4194	9.6	(2,-1,-2)
38.81	2.3202	1.2	(2,3,0)

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Energy Properties

Formation Energy/atom

-1.59969

eV/atom

Energy/atom

-27.08190

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.0819

eV/atom

Volume/atom

24.65

Å³

c/a Ratio

0.7701

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

Lu · 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

25.724%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8964

smaller = more stable mixing

VEC

3.889

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

Lu-rich Multi-Component

Matrix Element

Lu · 0.444

Related Tasks

Related computation task IDs (1)

aaahfoxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296783

Reference Citation

The crystal structure and related material properties of Lu4ReCl4 were obtained from the Materials Project database (MP-ID: mp-3296783, 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_Lu4ReCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32092394
_cell_length_b   8.32092421
_cell_length_c   6.40792673
_cell_angle_alpha   89.60619024
_cell_angle_beta   89.60619633
_cell_angle_gamma   89.32722020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4ReCl4
_chemical_formula_sum   'Lu8 Re2 Cl8'
_cell_volume   443.61930366
_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
  Lu  Lu0  1  0.10540751  0.74180705  0.98398390  1.0
  Lu  Lu1  1  0.25819295  0.89459249  0.51601610  1.0
  Lu  Lu2  1  0.89459249  0.25819295  0.01601610  1.0
  Lu  Lu3  1  0.74180705  0.10540751  0.48398390  1.0
  Lu  Lu4  1  0.74399523  0.89670108  0.00871006  1.0
  Lu  Lu5  1  0.10329892  0.25600477  0.49128994  1.0
  Lu  Lu6  1  0.25600477  0.10329892  0.99128994  1.0
  Lu  Lu7  1  0.89670108  0.74399523  0.50871006  1.0
  Re  Re8  1  0.00892311  0.99107689  0.25000000  1.0
  Re  Re9  1  0.99107689  0.00892311  0.75000000  1.0
  Cl  Cl10  1  0.42675374  0.81732853  0.90038939  1.0
  Cl  Cl11  1  0.18267147  0.57324626  0.59961061  1.0
  Cl  Cl12  1  0.57324626  0.18267147  0.09961061  1.0
  Cl  Cl13  1  0.81732853  0.42675374  0.40038939  1.0
  Cl  Cl14  1  0.81012949  0.57668837  0.90064547  1.0
  Cl  Cl15  1  0.42331163  0.18987051  0.59935453  1.0
  Cl  Cl16  1  0.18987051  0.42331163  0.09935453  1.0
  Cl  Cl17  1  0.57668837  0.81012949  0.40064547  1.0

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