Pr4Ga18Ir5Pt

高熵材料 HEA

MP-ID: mp-3295061 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Pr4Ga18Ir5Pt

MP-ID

mp-3295061

Elements

Sites

Density

10.2651

g/cm³

Volume

481.22

Å³

Cell a

7.6037

Cell b

7.6037

Cell c

9.5923

α Angle

89.98

β Angle

89.98

γ Angle

119.81

Space Group

Point Group

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
18.50	4.7962	26.6	(0,0,0,2)
23.33	3.8130	12.5	(1,1,-2,0)
23.40	3.8018	24.5	(2,-1,-1,0)
25.13	3.5440	1.4	(1,1,-2,1)
25.14	3.5426	1.3	(1,1,-2,-1)
25.20	3.5347	3.0	(2,-1,-1,1)
25.20	3.5340	1.6	(2,-1,-1,-1)
25.20	3.5340	1.6	(1,-2,1,1)
27.03	3.2989	1.3	(2,0,-2,0)
27.11	3.2893	3.2	(2,-2,0,0)
28.61	3.1201	2.0	(2,0,-2,1)
28.61	3.1201	2.0	(0,2,-2,1)
28.62	3.1191	1.9	(2,0,-2,-1)
28.62	3.1191	1.9	(0,2,-2,-1)
29.93	2.9855	15.7	(1,1,-2,2)
29.95	2.9838	16.5	(1,1,-2,-2)
29.99	2.9798	33.7	(2,-1,-1,2)
30.00	2.9789	32.6	(2,-1,-1,-2)
32.95	2.7187	1.8	(2,0,-2,2)
32.96	2.7174	1.6	(2,0,-2,-2)
33.02	2.7126	7.1	(2,-2,0,2)
35.98	2.4958	5.6	(2,1,-3,0)
36.11	2.4875	1.9	(3,-2,-1,0)
36.11	2.4875	1.9	(2,-3,1,0)

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Energy Properties

Formation Energy/atom

-0.75965

eV/atom

Energy/atom

-23.50502

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5050

eV/atom

Volume/atom

17.19

Å³

c/a Ratio

1.2615

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 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

1.1189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3178

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.827

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295061

Reference Citation

The crystal structure and related material properties of Pr4Ga18Ir5Pt were obtained from the Materials Project database (MP-ID: mp-3295061, 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_Pr4Ga18Ir5Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60367648
_cell_length_b   7.60367520
_cell_length_c   9.59232548
_cell_angle_alpha   89.98325850
_cell_angle_beta   89.98325743
_cell_angle_gamma   119.80632935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Ga18Ir5Pt
_chemical_formula_sum   'Pr4 Ga18 Ir5 Pt1'
_cell_volume   481.22246935
_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  0.99687031  0.66732939  0.25023353  1.0
  Pr  Pr1  1  0.00083653  0.33067930  0.74999325  1.0
  Pr  Pr2  1  0.66932070  0.99916347  0.25000675  1.0
  Pr  Pr3  1  0.33267061  0.00312969  0.74976647  1.0
  Ga  Ga4  1  0.13113012  0.12934960  0.25019443  1.0
  Ga  Ga5  1  0.87065040  0.86886988  0.74980557  1.0
  Ga  Ga6  1  0.00783668  0.33413915  0.07765363  1.0
  Ga  Ga7  1  0.00013057  0.66902781  0.92320210  1.0
  Ga  Ga8  1  0.99810214  0.66615883  0.57517676  1.0
  Ga  Ga9  1  0.33384117  0.00189786  0.42482324  1.0
  Ga  Ga10  1  0.00270571  0.33407846  0.42426614  1.0
  Ga  Ga11  1  0.66592154  0.99729429  0.57573386  1.0
  Ga  Ga12  1  0.66586085  0.99216332  0.92234637  1.0
  Ga  Ga13  1  0.33097219  0.99986943  0.07679790  1.0
  Ga  Ga14  1  0.33433847  0.33483334  0.55910765  1.0
  Ga  Ga15  1  0.66516666  0.66566153  0.44089235  1.0
  Ga  Ga16  1  0.66407035  0.66738048  0.06289726  1.0
  Ga  Ga17  1  0.33261952  0.33592965  0.93710274  1.0
  Ga  Ga18  1  0.33965092  0.54422262  0.25035864  1.0
  Ga  Ga19  1  0.66149662  0.46023342  0.74718782  1.0
  Ga  Ga20  1  0.53976658  0.33850338  0.25281218  1.0
  Ga  Ga21  1  0.45577738  0.66034908  0.74964136  1.0
  Ir  Ir22  1  0.32975463  0.67024537  1.00000000  1.0
  Ir  Ir23  1  0.32961319  0.67038681  0.50000000  1.0
  Ir  Ir24  1  0.67042980  0.32957020  0.50000000  1.0
  Ir  Ir25  1  0.00022490  0.99977510  1.00000000  1.0
  Ir  Ir26  1  0.99989056  0.00010944  0.50000000  1.0
  Pt  Pt27  1  0.67035091  0.32964909  0.00000000  1.0

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