Pr4Al18HgRh5

高熵材料 HEA

MP-ID: mp-3295646 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr4Al18HgRh5

MP-ID

mp-3295646

Elements

Sites

Density

5.9770

g/cm³

Volume

490.20

Å³

Cell a

7.6410

Cell b

7.6410

Cell c

9.6138

α Angle

89.81

β Angle

89.81

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
9.20	9.6136	3.8	(0,0,0,1)
13.27	6.6731	23.1	(1,0,-1,0)
13.44	6.5888	2.4	(1,-1,0,0)
16.13	5.4962	25.3	(1,0,-1,1)
16.21	5.4677	3.5	(1,0,-1,-1)
16.31	5.4349	2.3	(1,-1,0,1)
18.46	4.8068	7.5	(0,0,0,2)
22.90	3.8832	10.4	(1,-1,0,2)
22.98	3.8693	12.2	(1,1,-2,0)
23.29	3.8201	21.4	(2,-1,-1,0)
24.75	3.5975	18.6	(1,1,-2,1)
24.86	3.5816	7.4	(1,1,-2,-1)
25.06	3.5539	13.0	(2,-1,-1,1)
25.11	3.5462	33.2	(2,-1,-1,-1)
26.72	3.3365	5.6	(2,0,-2,0)
27.07	3.2944	4.1	(2,-2,0,0)
28.26	3.1575	1.6	(2,0,-2,1)
28.36	3.1467	12.6	(2,0,-2,-1)
29.54	3.0236	31.0	(1,1,-2,2)
29.73	3.0047	30.3	(1,1,-2,-2)
29.83	2.9953	68.2	(2,-1,-1,2)
29.92	2.9861	62.0	(2,-1,-1,-2)
30.89	2.8950	1.1	(1,0,-1,3)
31.03	2.8825	7.9	(1,0,-1,-3)

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Energy Properties

Formation Energy/atom

-0.77612

eV/atom

Energy/atom

-15.37764

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3776

eV/atom

Volume/atom

17.51

Å³

c/a Ratio

1.2582

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

1.3794

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.639%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3381

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.035

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295646

Reference Citation

The crystal structure and related material properties of Pr4Al18HgRh5 were obtained from the Materials Project database (MP-ID: mp-3295646, 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_Pr4Al18HgRh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64100789
_cell_length_b   7.64100838
_cell_length_c   9.61380268
_cell_angle_alpha   89.81360867
_cell_angle_beta   89.81360881
_cell_angle_gamma   119.15106057
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Al18HgRh5
_chemical_formula_sum   'Pr4 Al18 Hg1 Rh5'
_cell_volume   490.19644336
_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  0.99614261  0.67824371  0.74946321  1.0
  Pr  Pr1  1  0.00385739  0.32175629  0.25053679  1.0
  Pr  Pr2  1  0.67824371  0.99614261  0.74946321  1.0
  Pr  Pr3  1  0.32175629  0.00385739  0.25053679  1.0
  Al  Al4  1  0.14531647  0.14531647  0.76497851  1.0
  Al  Al5  1  0.85468353  0.85468353  0.23502149  1.0
  Al  Al6  1  0.00827300  0.35297624  0.57855303  1.0
  Al  Al7  1  0.99172700  0.64702376  0.42144697  1.0
  Al  Al8  1  0.99805880  0.66207943  0.06970091  1.0
  Al  Al9  1  0.33792057  0.00194120  0.93029909  1.0
  Al  Al10  1  0.00194120  0.33792057  0.93029909  1.0
  Al  Al11  1  0.66207943  0.99805880  0.06970091  1.0
  Al  Al12  1  0.64702376  0.99172700  0.42144697  1.0
  Al  Al13  1  0.35297624  0.00827300  0.57855303  1.0
  Al  Al14  1  0.33460453  0.33460453  0.04256079  1.0
  Al  Al15  1  0.66539547  0.66539547  0.95743921  1.0
  Al  Al16  1  0.64923374  0.64923374  0.55819902  1.0
  Al  Al17  1  0.35076626  0.35076626  0.44180098  1.0
  Al  Al18  1  0.34070691  0.55139370  0.75328978  1.0
  Al  Al19  1  0.65929309  0.44860630  0.24671022  1.0
  Al  Al20  1  0.55139370  0.34070691  0.75328978  1.0
  Al  Al21  1  0.44860630  0.65929309  0.24671022  1.0
  Hg  Hg22  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh23  1  0.67097034  0.32902966  0.50000000  1.0
  Rh  Rh24  1  0.32902966  0.67097034  0.50000000  1.0
  Rh  Rh25  1  0.32875017  0.67124983  0.00000000  1.0
  Rh  Rh26  1  0.67124983  0.32875017  0.00000000  1.0
  Rh  Rh27  1  0.00000000  0.00000000  0.00000000  1.0

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