Zr5B4MoRu10

High-Entropy Materials HEA

MP-ID: mp-3296421 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Zr5B4MoRu10

MP-ID

mp-3296421

Elements

Sites

Density

9.5980

g/cm³

Volume

277.85

Å³

Cell a

9.4699

Cell b

9.4699

Cell c

3.0983

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

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
18.74	4.7349	1.1	(2,0,0)
28.82	3.0983	11.3	(0,0,1)
31.82	2.8119	4.6	(1,1,1)
34.14	2.6265	18.7	(3,2,0)
34.60	2.5926	1.8	(2,0,1)
35.91	2.5006	64.4	(2,1,1)
38.01	2.3675	11.6	(4,0,0)
39.22	2.2968	72.4	(4,1,0)
39.63	2.2740	34.7	(2,2,1)
40.41	2.2321	11.7	(3,3,0)
41.96	2.1533	100.0	(3,1,1)
42.70	2.1175	42.5	(4,2,0)
45.26	2.0035	33.7	(3,2,1)
48.39	1.8812	6.9	(4,0,1)
49.05	1.8572	1.3	(5,1,0)
49.39	1.8451	4.2	(4,1,1)
52.00	1.7585	2.6	(5,2,0)
52.33	1.7482	4.2	(4,2,1)
54.84	1.6741	2.0	(4,4,0)
56.68	1.6241	7.0	(5,3,0)
59.69	1.5492	19.3	(0,0,2)
60.54	1.5294	1.1	(5,2,1)
61.98	1.4973	5.0	(6,2,0)
62.83	1.4789	1.2	(5,4,0)

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Energy Properties

Formation Energy/atom

-0.64968

eV/atom

Energy/atom

-21.82227

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8223

eV/atom

Volume/atom

13.89

Å³

c/a Ratio

0.3272

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6843

J/mol·K

Ω Parameter

0.4865

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.826%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3622

smaller = more stable mixing

VEC

5.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.773

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfojl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296421

Reference Citation

The crystal structure and related material properties of Zr5B4MoRu10 were obtained from the Materials Project database (MP-ID: mp-3296421, 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_Zr5B4MoRu10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.46986596
_cell_length_b   9.46986596
_cell_length_c   3.09831700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5B4MoRu10
_chemical_formula_sum   'Zr5 B4 Mo1 Ru10'
_cell_volume   277.85199115
_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  0.82483981  0.67587745  0.00000000  1.0
  Zr  Zr1  1  0.17516019  0.32412255  0.00000000  1.0
  Zr  Zr2  1  0.32412255  0.82483981  0.00000000  1.0
  Zr  Zr3  1  0.67587745  0.17516019  0.00000000  1.0
  Zr  Zr4  1  0.50000000  0.50000000  0.00000000  1.0
  B  B5  1  0.62019180  0.87834868  0.00000000  1.0
  B  B6  1  0.37980820  0.12165132  0.00000000  1.0
  B  B7  1  0.12165132  0.62019180  0.00000000  1.0
  B  B8  1  0.87834868  0.37980820  0.00000000  1.0
  Mo  Mo9  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru10  1  0.57620120  0.72247038  0.50000000  1.0
  Ru  Ru11  1  0.42379880  0.27752962  0.50000000  1.0
  Ru  Ru12  1  0.06657535  0.78561762  0.50000000  1.0
  Ru  Ru13  1  0.93342465  0.21438238  0.50000000  1.0
  Ru  Ru14  1  0.27752962  0.57620120  0.50000000  1.0
  Ru  Ru15  1  0.72247038  0.42379880  0.50000000  1.0
  Ru  Ru16  1  0.21438238  0.06657535  0.50000000  1.0
  Ru  Ru17  1  0.78561762  0.93342465  0.50000000  1.0
  Ru  Ru18  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru19  1  0.00000000  0.50000000  0.50000000  1.0

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