YbHf(Re2Si)4

High-Entropy Materials HEA

MP-ID: mp-3295708 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YbHf(Re2Si)4

MP-ID

mp-3295708

Elements

Sites

Density

14.7773

g/cm³

Volume

219.52

Å³

Cell a

7.3003

Cell b

7.3003

Cell c

4.1201

α Angle

90.00

β Angle

90.00

γ Angle

88.68

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
12.13	7.2984	2.0	(1,0,0)
16.98	5.2213	18.8	(1,1,0)
17.38	5.1023	26.8	(1,-1,0)
24.39	3.6492	10.2	(2,0,0)
24.82	3.5879	5.2	(1,0,1)
27.07	3.2945	5.8	(2,1,0)
27.58	3.2344	50.1	(1,1,1)
27.83	3.2055	50.7	(1,-1,1)
34.87	2.5730	100.0	(2,1,1)
35.18	2.5511	3.4	(2,-2,0)
35.28	2.5440	85.5	(2,-1,1)
38.75	2.3241	65.4	(3,1,0)
39.31	2.2922	59.3	(3,-1,0)
40.92	2.2052	77.0	(2,2,1)
41.64	2.1690	95.9	(2,-2,1)
43.19	2.0949	1.5	(3,0,1)
43.95	2.0600	81.3	(0,0,2)
44.27	2.0461	12.0	(3,2,0)
44.77	2.0242	50.5	(3,1,1)
45.27	2.0030	20.0	(3,-1,1)
45.27	2.0030	20.0	(1,-3,1)
45.27	2.0030	7.8	(3,-2,0)
47.44	1.9163	2.8	(1,1,2)
47.60	1.9102	4.2	(1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.49520

eV/atom

Energy/atom

-38.78526

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7853

eV/atom

Volume/atom

15.68

Å³

c/a Ratio

0.5644

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Re · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.8388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2478

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.952

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295708

Reference Citation

The crystal structure and related material properties of YbHf(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3295708, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YbHf(Re2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30030659
_cell_length_b   7.30030654
_cell_length_c   4.12008014
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.67905284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHf(Re2Si)4
_chemical_formula_sum   'Yb1 Hf1 Re8 Si4'
_cell_volume   219.51915852
_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
  Yb  Yb0  1  0.50000000  0.50000000  0.00000000  1.0
  Hf  Hf1  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re2  1  0.66158717  0.91174784  0.00000000  1.0
  Re  Re3  1  0.15206195  0.60279136  0.50000000  1.0
  Re  Re4  1  0.08825216  0.33841283  0.00000000  1.0
  Re  Re5  1  0.91174784  0.66158717  0.00000000  1.0
  Re  Re6  1  0.39720864  0.84793805  0.50000000  1.0
  Re  Re7  1  0.60279136  0.15206195  0.50000000  1.0
  Re  Re8  1  0.33841283  0.08825216  0.00000000  1.0
  Re  Re9  1  0.84793805  0.39720864  0.50000000  1.0
  Si  Si10  1  0.20408882  0.79591118  0.00000000  1.0
  Si  Si11  1  0.79591118  0.20408882  0.00000000  1.0
  Si  Si12  1  0.70877516  0.70877516  0.50000000  1.0
  Si  Si13  1  0.29122484  0.29122484  0.50000000  1.0

Get direct link