Pr4Ga24CoRh

高熵材料 HEA

MP-ID: mp-3295101 · Space group: P-42m (#111)

Materials Project API

Basic Information

Formula

Pr4Ga24CoRh

MP-ID

mp-3295101

Elements

Sites

Density

7.0539

g/cm³

Volume

564.70

Å³

Cell a

6.0459

Cell b

6.0459

Cell c

15.4488

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-42m

Point Group

-42m

Crystal System

Tetragonal

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
5.72	15.4488	13.9	(0,0,1)
20.78	4.2751	7.7	(1,1,0)
21.57	4.1203	3.5	(1,1,1)
28.90	3.0898	3.2	(0,0,5)
29.55	3.0230	6.9	(2,0,0)
31.21	2.8659	61.6	(1,1,4)
31.79	2.8151	100.0	(2,0,2)
33.65	2.6633	4.4	(2,1,1)
34.40	2.6070	1.5	(2,0,3)
34.84	2.5748	12.4	(0,0,6)
35.17	2.5520	11.6	(2,1,2)
35.86	2.5042	1.8	(1,1,5)
37.57	2.3939	14.9	(2,1,3)
37.79	2.3805	29.8	(2,0,4)
40.74	2.2150	12.6	(2,1,4)
40.92	2.2057	31.3	(1,1,6)
41.80	2.1608	25.4	(2,0,5)
42.28	2.1376	67.9	(2,2,0)
42.70	2.1174	7.2	(2,2,1)
43.95	2.0601	2.5	(2,2,2)
44.53	2.0347	6.9	(2,1,5)
46.30	1.9611	3.8	(1,1,7)
46.32	1.9602	23.3	(2,0,6)
47.06	1.9311	1.1	(0,0,8)

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Energy Properties

Formation Energy/atom

-0.45745

eV/atom

Energy/atom

-14.77788

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7779

eV/atom

Volume/atom

18.82

Å³

c/a Ratio

2.5553

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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 · 0.800

Element Family

PostTransition-Noble

Solute Fraction

0.200

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6739

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6029

J/mol·K

Ω Parameter

3.3502

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2528

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.898

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4861

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295101

Reference Citation

The crystal structure and related material properties of Pr4Ga24CoRh were obtained from the Materials Project database (MP-ID: mp-3295101, 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_Pr4Ga24CoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04589642
_cell_length_b   6.04589642
_cell_length_c   15.44884108
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4Ga24CoRh
_chemical_formula_sum   'Pr4 Ga24 Co1 Rh1'
_cell_volume   564.69937878
_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  0.00000000  0.50000000  0.76177538  1.0
  Pr  Pr1  1  0.00000000  0.50000000  0.23822462  1.0
  Pr  Pr2  1  0.50000000  0.00000000  0.24185573  1.0
  Pr  Pr3  1  0.50000000  0.00000000  0.75814427  1.0
  Ga  Ga4  1  0.67293142  0.17293142  0.43158413  1.0
  Ga  Ga5  1  0.17175224  0.67175224  0.56924584  1.0
  Ga  Ga6  1  0.00000000  0.00000000  0.34537896  1.0
  Ga  Ga7  1  0.74276475  0.75723525  0.08363895  1.0
  Ga  Ga8  1  0.74276475  0.24276475  0.91636105  1.0
  Ga  Ga9  1  0.74312620  0.24312620  0.08358169  1.0
  Ga  Ga10  1  0.25687380  0.24312620  0.91641831  1.0
  Ga  Ga11  1  0.50000000  0.50000000  0.81437809  1.0
  Ga  Ga12  1  0.82824776  0.32824776  0.56924584  1.0
  Ga  Ga13  1  0.25723525  0.75723525  0.91636105  1.0
  Ga  Ga14  1  0.00000000  0.00000000  0.81437809  1.0
  Ga  Ga15  1  0.82824776  0.67175224  0.43075416  1.0
  Ga  Ga16  1  0.32706858  0.82706858  0.43158413  1.0
  Ga  Ga17  1  0.50000000  0.50000000  0.34537896  1.0
  Ga  Ga18  1  0.50000000  0.50000000  0.18562191  1.0
  Ga  Ga19  1  0.25687380  0.75687380  0.08358169  1.0
  Ga  Ga20  1  0.67293142  0.82706858  0.56841587  1.0
  Ga  Ga21  1  0.74312620  0.75687380  0.91641831  1.0
  Ga  Ga22  1  0.32706858  0.17293142  0.56841587  1.0
  Ga  Ga23  1  0.25723525  0.24276475  0.08363895  1.0
  Ga  Ga24  1  0.50000000  0.50000000  0.65462104  1.0
  Ga  Ga25  1  0.17175224  0.32824776  0.43075416  1.0
  Ga  Ga26  1  0.00000000  0.00000000  0.18562191  1.0
  Ga  Ga27  1  0.00000000  0.00000000  0.65462104  1.0
  Co  Co28  1  0.50000000  0.00000000  0.00000000  1.0
  Rh  Rh29  1  0.00000000  0.50000000  0.00000000  1.0

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