Zr4Ga18RuRh5

高熵材料 HEA

MP-ID: mp-3294255 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Zr4Ga18RuRh5

MP-ID

mp-3294255

Elements

Sites

Density

8.4540

g/cm³

Volume

439.10

Å³

Cell a

7.3917

Cell b

7.3917

Cell c

9.2822

α Angle

90.03

β Angle

90.03

γ Angle

120.02

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
19.12	4.6411	11.3	(0,0,0,2)
24.08	3.6958	7.1	(2,-1,-1,0)
24.09	3.6946	3.5	(1,1,-2,0)
27.87	3.2010	3.2	(2,-2,0,0)
27.88	3.2000	1.2	(2,0,-2,0)
29.52	3.0261	4.5	(2,0,-2,-1)
29.54	3.0244	4.3	(2,0,-2,1)
30.92	2.8921	4.3	(1,1,-2,-2)
30.92	2.8919	8.5	(2,-1,-1,-2)
30.94	2.8904	8.1	(2,-1,-1,2)
30.95	2.8890	4.6	(1,1,-2,2)
34.02	2.6356	1.6	(2,0,-2,-2)
34.02	2.6351	9.9	(2,-2,0,2)
34.05	2.6333	1.6	(2,0,-2,2)
37.16	2.4196	3.4	(3,-2,-1,0)
37.16	2.4196	3.4	(2,-3,1,0)
37.17	2.4187	6.4	(2,1,-3,0)
37.91	2.3734	25.4	(1,1,-2,-3)
37.91	2.3731	53.4	(2,-1,-1,-3)
37.94	2.3718	51.6	(2,-1,-1,3)
37.95	2.3708	26.2	(1,1,-2,3)
38.45	2.3415	10.1	(3,-1,-2,-1)
38.45	2.3412	3.9	(2,1,-3,-1)
38.46	2.3407	9.8	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.65477

eV/atom

Energy/atom

-16.47887

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4789

eV/atom

Volume/atom

15.68

Å³

c/a Ratio

1.2558

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9887

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2198

J/mol·K

Ω Parameter

0.4905

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.393%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2774

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfled

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294255

Reference Citation

The crystal structure and related material properties of Zr4Ga18RuRh5 were obtained from the Materials Project database (MP-ID: mp-3294255, 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_Zr4Ga18RuRh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39165699
_cell_length_b   7.39165662
_cell_length_c   9.28215167
_cell_angle_alpha   90.03112525
_cell_angle_beta   90.03112812
_cell_angle_gamma   120.02235440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Ga18RuRh5
_chemical_formula_sum   'Zr4 Ga18 Ru1 Rh5'
_cell_volume   439.10133026
_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
  Zr  Zr0  1  0.99565278  0.66980427  0.25017433  1.0
  Zr  Zr1  1  0.00510919  0.33008647  0.75031740  1.0
  Zr  Zr2  1  0.66991353  0.99489081  0.24968260  1.0
  Zr  Zr3  1  0.33019573  0.00434722  0.74982567  1.0
  Ga  Ga4  1  0.33245788  0.33276566  0.57397918  1.0
  Ga  Ga5  1  0.66723434  0.66754212  0.42602082  1.0
  Ga  Ga6  1  0.66752563  0.66564008  0.07113027  1.0
  Ga  Ga7  1  0.33435992  0.33247437  0.92886973  1.0
  Ga  Ga8  1  0.33484456  0.55024219  0.24994559  1.0
  Ga  Ga9  1  0.66433824  0.44955030  0.75090154  1.0
  Ga  Ga10  1  0.55044970  0.33566176  0.24909846  1.0
  Ga  Ga11  1  0.44975781  0.66515544  0.75005441  1.0
  Ga  Ga12  1  0.99724118  0.33397746  0.08023035  1.0
  Ga  Ga13  1  0.00124121  0.66498891  0.91993715  1.0
  Ga  Ga14  1  0.00244139  0.66649517  0.58117071  1.0
  Ga  Ga15  1  0.33350483  0.99755861  0.41882929  1.0
  Ga  Ga16  1  0.99755677  0.33396013  0.41951130  1.0
  Ga  Ga17  1  0.66603987  0.00244323  0.58048870  1.0
  Ga  Ga18  1  0.66602254  0.00275882  0.91976965  1.0
  Ga  Ga19  1  0.33501109  0.99875879  0.08006285  1.0
  Ga  Ga20  1  0.12399446  0.12515178  0.25009351  1.0
  Ga  Ga21  1  0.87484822  0.87600554  0.74990649  1.0
  Ru  Ru22  1  0.67279237  0.32720763  0.00000000  1.0
  Rh  Rh23  1  0.00017184  0.99982816  0.00000000  1.0
  Rh  Rh24  1  0.99987229  0.00012771  0.50000000  1.0
  Rh  Rh25  1  0.32782249  0.67217751  0.00000000  1.0
  Rh  Rh26  1  0.32782313  0.67217687  0.50000000  1.0
  Rh  Rh27  1  0.67177498  0.32822502  0.50000000  1.0

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