Pr4B4PtRh9

高熵材料 HEA

MP-ID: mp-3293299 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Pr4B4PtRh9

MP-ID

mp-3293299

Elements

Sites

Density

10.3038

g/cm³

Volume

557.00

Å³

Cell a

5.5184

Cell b

5.5184

Cell c

21.1198

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.37	10.5599	6.7	(0,0,0,2)
18.57	4.7791	4.2	(1,0,-1,0)
18.57	4.7791	2.1	(1,-1,0,0)
20.40	4.3540	4.1	(0,1,-1,2)
20.40	4.3540	4.1	(1,0,-1,2)
20.40	4.3540	4.1	(1,-1,0,2)
25.13	3.5432	1.4	(1,0,-1,4)
31.57	2.8342	6.5	(1,0,-1,6)
31.57	2.8342	3.3	(1,-1,0,6)
32.45	2.7592	14.6	(1,1,-2,0)
32.45	2.7592	29.2	(2,-1,-1,0)
33.57	2.6696	14.2	(1,1,-2,2)
33.57	2.6696	14.2	(1,-2,1,2)
33.57	2.6696	14.2	(2,-1,-1,2)
33.96	2.6400	41.7	(0,0,0,8)
35.18	2.5512	100.0	(1,0,-1,7)
35.18	2.5512	49.9	(1,-1,0,7)
36.75	2.4454	16.6	(1,1,-2,4)
36.75	2.4454	33.3	(2,-1,-1,4)
37.64	2.3896	13.6	(0,2,-2,0)
37.64	2.3896	13.6	(2,0,-2,0)
37.64	2.3896	13.4	(2,-2,0,0)
37.89	2.3744	63.2	(0,2,-2,1)
37.89	2.3744	63.2	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-0.79783

eV/atom

Energy/atom

-23.89311

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8931

eV/atom

Volume/atom

15.47

Å³

c/a Ratio

3.8271

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.222

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1756

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7742

J/mol·K

Ω Parameter

1.9611

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.353%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4596

smaller = more stable mixing

VEC

6.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.079

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8480

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjtj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293299

Reference Citation

The crystal structure and related material properties of Pr4B4PtRh9 were obtained from the Materials Project database (MP-ID: mp-3293299, 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_Pr4B4PtRh9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51843001
_cell_length_b   5.51843139
_cell_length_c   21.11982088
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99989857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4B4PtRh9
_chemical_formula_sum   'Pr8 B8 Pt2 Rh18'
_cell_volume   556.99653364
_cell_formula_units_Z   2
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  0.66667375  0.33332625  0.52136151  1.0
  Pr  Pr1  1  0.33332625  0.66667375  0.47863849  1.0
  Pr  Pr2  1  0.33332625  0.66667375  0.02136151  1.0
  Pr  Pr3  1  0.66667375  0.33332625  0.97863849  1.0
  Pr  Pr4  1  0.66674893  0.33325107  0.67430499  1.0
  Pr  Pr5  1  0.33325107  0.66674893  0.32569501  1.0
  Pr  Pr6  1  0.33325107  0.66674893  0.17430499  1.0
  Pr  Pr7  1  0.66674893  0.33325107  0.82569501  1.0
  B  B8  1  0.00007439  0.99992561  0.67787124  1.0
  B  B9  1  0.99992561  0.00007439  0.32212876  1.0
  B  B10  1  0.99992561  0.00007439  0.17787124  1.0
  B  B11  1  0.00007439  0.99992561  0.82212876  1.0
  B  B12  1  0.66659638  0.33340362  0.32541045  1.0
  B  B13  1  0.33340362  0.66659638  0.67458955  1.0
  B  B14  1  0.33340362  0.66659638  0.82541045  1.0
  B  B15  1  0.66659638  0.33340362  0.17458955  1.0
  Pt  Pt16  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt17  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh18  1  0.16727029  0.33434553  0.75000000  1.0
  Rh  Rh19  1  0.16726311  0.83273689  0.75000000  1.0
  Rh  Rh20  1  0.66565447  0.83272971  0.75000000  1.0
  Rh  Rh21  1  0.83272971  0.66565447  0.25000000  1.0
  Rh  Rh22  1  0.83273689  0.16726311  0.25000000  1.0
  Rh  Rh23  1  0.33434553  0.16727029  0.25000000  1.0
  Rh  Rh24  1  0.16364718  0.32707602  0.60983928  1.0
  Rh  Rh25  1  0.16364619  0.83635381  0.60983015  1.0
  Rh  Rh26  1  0.67292398  0.83635282  0.60983928  1.0
  Rh  Rh27  1  0.83635282  0.67292398  0.39016072  1.0
  Rh  Rh28  1  0.83635381  0.16364619  0.39016985  1.0
  Rh  Rh29  1  0.32707602  0.16364718  0.39016072  1.0
  Rh  Rh30  1  0.83635282  0.67292398  0.10983928  1.0
  Rh  Rh31  1  0.83635381  0.16364619  0.10983015  1.0
  Rh  Rh32  1  0.32707602  0.16364718  0.10983928  1.0
  Rh  Rh33  1  0.16364718  0.32707602  0.89016072  1.0
  Rh  Rh34  1  0.16364619  0.83635381  0.89016985  1.0
  Rh  Rh35  1  0.67292398  0.83635282  0.89016072  1.0

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