YbZr3(Ga3Rh)6

高熵材料 HEA

MP-ID: mp-3295621 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

YbZr3(Ga3Rh)6

MP-ID

mp-3295621

Elements

Sites

Density

8.7078

g/cm³

Volume

442.25

Å³

Cell a

7.4014

Cell b

7.3996

Cell c

9.3181

α Angle

90.00

β Angle

90.00

γ Angle

119.93

Space Group

Point Group

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
9.49	9.3181	3.0	(0,0,0,1)
13.81	6.4141	1.9	(1,0,-1,0)
13.81	6.4126	2.0	(0,1,-1,0)
13.82	6.4068	1.9	(1,-1,0,0)
16.78	5.2834	1.4	(1,0,-1,1)
16.78	5.2826	2.8	(0,1,-1,1)
16.79	5.2793	2.7	(1,-1,0,1)
19.05	4.6590	11.8	(0,0,0,2)
23.60	3.7695	1.8	(1,0,-1,2)
23.61	3.7681	1.0	(1,-1,0,2)
24.03	3.7040	4.5	(1,1,-2,0)
24.05	3.7007	4.5	(2,-1,-1,0)
24.05	3.6998	4.8	(1,-2,1,0)
25.88	3.4420	1.6	(1,1,-2,1)
25.91	3.4394	2.1	(2,-1,-1,1)
25.91	3.4387	1.9	(1,-2,1,1)
27.82	3.2063	3.0	(0,2,-2,0)
27.85	3.2034	7.7	(2,-2,0,0)
29.46	3.0325	13.2	(2,0,-2,1)
29.46	3.0318	8.0	(0,2,-2,1)
30.84	2.8994	18.9	(1,1,-2,2)
30.86	2.8978	18.2	(2,-1,-1,2)
30.86	2.8974	18.9	(1,-2,1,2)
33.93	2.6417	1.8	(2,0,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.69469

eV/atom

Energy/atom

-16.96490

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9649

eV/atom

Volume/atom

15.79

Å³

c/a Ratio

1.2590

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0046

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.5548

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.523%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2991

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.716

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfner

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295621

Reference Citation

The crystal structure and related material properties of YbZr3(Ga3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3295621, 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_YbZr3(Ga3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40134893
_cell_length_b   7.39963926
_cell_length_c   9.31805232
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.93266452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbZr3(Ga3Rh)6
_chemical_formula_sum   'Yb1 Zr3 Ga18 Rh6'
_cell_volume   442.25370501
_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  0.33046355  0.00324032  0.75000000  1.0
  Zr  Zr1  1  0.99905482  0.67312360  0.25000000  1.0
  Zr  Zr2  1  0.00475750  0.33153953  0.75000000  1.0
  Zr  Zr3  1  0.66616355  0.99499596  0.25000000  1.0
  Ga  Ga4  1  0.12399879  0.12476978  0.25000000  1.0
  Ga  Ga5  1  0.87252045  0.87503793  0.75000000  1.0
  Ga  Ga6  1  0.99755189  0.33405818  0.08088230  1.0
  Ga  Ga7  1  0.00159439  0.66529025  0.92176411  1.0
  Ga  Ga8  1  0.00159439  0.66529025  0.57823589  1.0
  Ga  Ga9  1  0.33428452  0.99948988  0.41962561  1.0
  Ga  Ga10  1  0.99755189  0.33405818  0.41911770  1.0
  Ga  Ga11  1  0.66660875  0.00168784  0.57919169  1.0
  Ga  Ga12  1  0.66660875  0.00168784  0.92080831  1.0
  Ga  Ga13  1  0.33428452  0.99948988  0.08037439  1.0
  Ga  Ga14  1  0.33204151  0.33243940  0.57013365  1.0
  Ga  Ga15  1  0.66806031  0.66789835  0.42570864  1.0
  Ga  Ga16  1  0.66806031  0.66789835  0.07429136  1.0
  Ga  Ga17  1  0.33204151  0.33243940  0.92986635  1.0
  Ga  Ga18  1  0.33556575  0.54750029  0.25000000  1.0
  Ga  Ga19  1  0.66752233  0.45307515  0.75000000  1.0
  Ga  Ga20  1  0.55183712  0.33591965  0.25000000  1.0
  Ga  Ga21  1  0.44831048  0.65902493  0.75000000  1.0
  Rh  Rh22  1  0.67312960  0.32907511  0.00156528  1.0
  Rh  Rh23  1  0.32881734  0.67217892  0.00265945  1.0
  Rh  Rh24  1  0.32881734  0.67217892  0.49734055  1.0
  Rh  Rh25  1  0.67312960  0.32907511  0.49843472  1.0
  Rh  Rh26  1  0.99781450  0.99876852  0.00210289  1.0
  Rh  Rh27  1  0.99781450  0.99876852  0.49789711  1.0

Get direct link