Pr4Al18ZnRh5

高熵材料 HEA

MP-ID: mp-3293795 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr4Al18ZnRh5

MP-ID

mp-3293795

Elements

Sites

Density

5.5798

g/cm³

Volume

484.86

Å³

Cell a

7.6146

Cell b

7.6146

Cell c

9.5748

α Angle

89.89

β Angle

89.89

γ Angle

119.15

Space Group

C2/m

Point Group

2/m

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
9.24	9.5747	1.1	(0,0,0,1)
13.31	6.6503	4.0	(1,0,-1,0)
13.49	6.5659	15.5	(1,-1,0,0)
16.20	5.4705	8.2	(1,0,-1,1)
16.25	5.4536	21.3	(1,0,-1,-1)
18.53	4.7874	1.9	(0,0,0,2)
22.85	3.8914	4.1	(1,0,-1,2)
22.93	3.8793	6.0	(1,0,-1,-2)
22.99	3.8683	2.9	(1,-1,0,2)
23.06	3.8562	6.2	(1,1,-2,0)
23.37	3.8069	10.6	(2,-1,-1,0)
24.86	3.5818	11.9	(1,1,-2,1)
24.93	3.5723	17.3	(1,1,-2,-1)
25.16	3.5398	31.9	(2,-1,-1,1)
25.19	3.5352	21.4	(2,-1,-1,-1)
27.16	3.2830	11.0	(2,-2,0,0)
28.38	3.1443	8.0	(2,0,-2,1)
28.44	3.1379	2.7	(0,2,-2,-1)
28.44	3.1379	2.7	(2,0,-2,-1)
29.69	3.0088	26.6	(1,1,-2,2)
29.81	2.9975	24.5	(1,1,-2,-2)
29.96	2.9824	55.0	(2,-1,-1,2)
30.02	2.9769	54.0	(2,-1,-1,-2)
31.04	2.8811	6.4	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.78280

eV/atom

Energy/atom

-13.93942

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9394

eV/atom

Volume/atom

17.32

Å³

c/a Ratio

1.2574

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Al · 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

1.6495

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.810%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3322

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293795

Reference Citation

The crystal structure and related material properties of Pr4Al18ZnRh5 were obtained from the Materials Project database (MP-ID: mp-3293795, 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_Pr4Al18ZnRh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61457189
_cell_length_b   7.61457259
_cell_length_c   9.57481395
_cell_angle_alpha   89.88913071
_cell_angle_beta   89.88913109
_cell_angle_gamma   119.14745120
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Al18ZnRh5
_chemical_formula_sum   'Pr4 Al18 Zn1 Rh5'
_cell_volume   484.85964977
_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
  Pr  Pr0  1  0.99539675  0.67753021  0.74776962  1.0
  Pr  Pr1  1  0.00460325  0.32246979  0.25223038  1.0
  Pr  Pr2  1  0.67753021  0.99539675  0.74776962  1.0
  Pr  Pr3  1  0.32246979  0.00460325  0.25223038  1.0
  Al  Al4  1  0.14099067  0.14099067  0.75991128  1.0
  Al  Al5  1  0.85900933  0.85900933  0.24008872  1.0
  Al  Al6  1  0.00727763  0.34695155  0.57704050  1.0
  Al  Al7  1  0.99272237  0.65304845  0.42295950  1.0
  Al  Al8  1  0.99803573  0.66297353  0.06968969  1.0
  Al  Al9  1  0.33702647  0.00196427  0.93031031  1.0
  Al  Al10  1  0.00196427  0.33702647  0.93031031  1.0
  Al  Al11  1  0.66297353  0.99803573  0.06968969  1.0
  Al  Al12  1  0.65304845  0.99272237  0.42295950  1.0
  Al  Al13  1  0.34695155  0.00727763  0.57704050  1.0
  Al  Al14  1  0.33400578  0.33400578  0.04181141  1.0
  Al  Al15  1  0.66599422  0.66599422  0.95818859  1.0
  Al  Al16  1  0.65548890  0.65548890  0.55171750  1.0
  Al  Al17  1  0.34451110  0.34451110  0.44828250  1.0
  Al  Al18  1  0.34125325  0.55036742  0.75204223  1.0
  Al  Al19  1  0.65874675  0.44963258  0.24795777  1.0
  Al  Al20  1  0.55036742  0.34125325  0.75204223  1.0
  Al  Al21  1  0.44963258  0.65874675  0.24795777  1.0
  Zn  Zn22  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh23  1  0.67124164  0.32875836  0.50000000  1.0
  Rh  Rh24  1  0.32875836  0.67124164  0.50000000  1.0
  Rh  Rh25  1  0.32883114  0.67116886  0.00000000  1.0
  Rh  Rh26  1  0.67116886  0.32883114  1.00000000  1.0
  Rh  Rh27  1  0.00000000  0.00000000  0.00000000  1.0

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