ZrPaCoRh

高熵材料 HEA

MP-ID: mp-3250727 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

ZrPaCoRh

MP-ID

mp-3250727

Elements

Sites

Density

10.8941

g/cm³

Volume

73.79

Å³

Cell a

5.5747

Cell b

5.5747

Cell c

4.0030

α Angle

90.00

β Angle

90.00

γ Angle

143.62

Space Group

Amm2

Point Group

mm2

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
16.74	5.2961	12.8	(1,-1,0)
22.21	4.0030	21.0	(0,0,1)
26.96	3.3066	7.2	(0,1,0)
26.96	3.3066	7.2	(1,0,0)
27.94	3.1934	21.3	(1,-1,1)
33.85	2.6480	43.2	(2,-2,0)
35.20	2.5493	100.0	(1,0,1)
36.24	2.4787	15.6	(1,-2,0)
36.24	2.4787	15.6	(2,-1,0)
40.86	2.2086	18.9	(2,-2,1)
42.92	2.1074	31.7	(1,-2,1)
42.92	2.1074	31.7	(2,-1,1)
45.31	2.0015	25.6	(0,0,2)
48.63	1.8723	2.0	(1,-1,2)
51.79	1.7654	2.3	(3,-3,0)
52.59	1.7403	16.5	(1,1,0)
53.52	1.7123	5.0	(1,0,2)
55.75	1.6489	7.9	(2,-3,1)
55.75	1.6489	7.9	(3,-2,1)
57.01	1.6153	6.3	(3,-3,1)
57.74	1.5967	18.6	(2,-2,2)
57.77	1.5960	3.6	(1,1,1)
59.35	1.5572	7.7	(1,-2,2)
59.35	1.5572	7.7	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.57009

eV/atom

Energy/atom

-34.81415

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.8142

eV/atom

Volume/atom

18.45

Å³

c/a Ratio

0.7181

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.250

Element Family

4d-TM

Solute Fraction

0.750

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.8476

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.480%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3663

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.108

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcytz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250727

Reference Citation

The crystal structure and related material properties of ZrPaCoRh were obtained from the Materials Project database (MP-ID: mp-3250727, 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_ZrPaCoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57468053
_cell_length_b   5.57468126
_cell_length_c   4.00302529
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.61926933
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPaCoRh
_chemical_formula_sum   'Zr1 Pa1 Co1 Rh1'
_cell_volume   73.78898616
_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  0.14556702  0.85443298  0.00000000  1.0
  Pa  Pa1  1  0.86831295  0.13168705  0.50000000  1.0
  Co  Co2  1  0.39819320  0.60180680  0.00000000  1.0
  Rh  Rh3  1  0.58792682  0.41207318  0.50000000  1.0

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