Y4ReCl4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296131 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Y4ReCl4

MP-ID

mp-3296131

Elements

Sites

Density

4.7275

g/cm³

Volume

480.26

Å³

Cell a

8.5571

Cell b

8.5571

Cell c

6.5593

α Angle

89.67

β Angle

89.67

γ Angle

89.45

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
10.34	8.5565	100.0	(1,0,0)
14.57	6.0796	3.6	(1,1,0)
14.71	6.0215	3.4	(1,-1,0)
23.34	3.8120	1.9	(2,-1,0)
26.81	3.3258	1.7	(2,1,1)
26.99	3.3038	2.6	(2,1,-1)
27.02	3.2994	4.5	(2,-1,1)
27.19	3.2796	3.7	(0,0,2)
29.11	3.0681	1.6	(1,0,2)
31.05	2.8801	4.6	(1,-1,2)
31.09	2.8768	4.8	(1,1,-2)
33.01	2.7136	6.0	(3,1,0)
33.21	2.6981	5.8	(3,-1,0)
34.36	2.6099	8.9	(2,0,2)
34.55	2.5958	6.6	(2,0,-2)
35.72	2.5139	8.0	(3,1,1)
35.87	2.5036	6.7	(2,1,2)
35.90	2.5012	7.0	(3,1,-1)
35.95	2.4983	10.5	(3,-1,1)
36.04	2.4921	2.7	(1,-3,1)
36.04	2.4921	2.7	(3,-1,-1)
36.08	2.4892	2.9	(2,-1,2)
36.15	2.4849	6.0	(2,1,-2)
36.18	2.4830	10.3	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-1.59584

eV/atom

Energy/atom

-19.18192

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1819

eV/atom

Volume/atom

26.68

Å³

c/a Ratio

0.7665

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.9924

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.444

Element Family

4d-TM

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

1.2872

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9191

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.854

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

Y-rich Multi-Component

Matrix Element

Y · 0.444

Related Tasks

Related computation task IDs (1)

aaahfnyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296131

Reference Citation

The crystal structure and related material properties of Y4ReCl4 were obtained from the Materials Project database (MP-ID: mp-3296131, 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_Y4ReCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55705704
_cell_length_b   8.55705800
_cell_length_c   6.55930978
_cell_angle_alpha   89.67432969
_cell_angle_beta   89.67432746
_cell_angle_gamma   89.44807980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4ReCl4
_chemical_formula_sum   'Y8 Re2 Cl8'
_cell_volume   480.25621889
_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
  Y  Y0  1  0.10643266  0.74010072  0.98460851  1.0
  Y  Y1  1  0.25989928  0.89356734  0.51539149  1.0
  Y  Y2  1  0.89356734  0.25989928  0.01539149  1.0
  Y  Y3  1  0.74010072  0.10643266  0.48460851  1.0
  Y  Y4  1  0.74251037  0.89563703  0.00791625  1.0
  Y  Y5  1  0.10436297  0.25748963  0.49208375  1.0
  Y  Y6  1  0.25748963  0.10436297  0.99208375  1.0
  Y  Y7  1  0.89563703  0.74251037  0.50791625  1.0
  Re  Re8  1  0.00795833  0.99204167  0.25000000  1.0
  Re  Re9  1  0.99204167  0.00795833  0.75000000  1.0
  Cl  Cl10  1  0.42323343  0.81960510  0.90238122  1.0
  Cl  Cl11  1  0.18039490  0.57676657  0.59761878  1.0
  Cl  Cl12  1  0.57676657  0.18039490  0.09761878  1.0
  Cl  Cl13  1  0.81960510  0.42323343  0.40238122  1.0
  Cl  Cl14  1  0.81370032  0.58004533  0.90279142  1.0
  Cl  Cl15  1  0.41995467  0.18629968  0.59720858  1.0
  Cl  Cl16  1  0.18629968  0.41995467  0.09720858  1.0
  Cl  Cl17  1  0.58004533  0.81370032  0.40279142  1.0

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