Pr(GaCu)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293943 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr(GaCu)6

MP-ID

mp-3293943

Elements

Sites

Density

8.1878

g/cm³

Volume

190.74

Å³

Cell a

6.6317

Cell b

6.6317

Cell c

6.6317

α Angle

134.90

β Angle

99.54

γ Angle

97.38

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
14.47	6.1233	1.7	(0,1,-1)
20.31	4.3733	2.7	(0,0,1)
28.86	3.0941	16.7	(1,1,-2)
29.10	3.0684	11.4	(2,-1,0)
29.17	3.0616	2.6	(0,2,-2)
32.41	2.7627	3.6	(1,2,-2)
33.00	2.7147	8.4	(1,-2,2)
33.00	2.7147	8.4	(2,-1,1)
35.29	2.5430	32.9	(1,-1,-1)
35.46	2.5315	53.8	(2,1,-2)
36.07	2.4899	15.8	(1,-1,2)
36.07	2.4899	15.8	(2,-2,1)
41.05	2.1990	63.1	(2,0,-2)
41.24	2.1890	43.8	(2,2,-2)
41.29	2.1867	30.0	(0,0,2)
41.29	2.1867	30.0	(2,-2,0)
41.43	2.1793	100.0	(1,2,-3)
41.73	2.1643	32.3	(0,2,-3)
41.73	2.1643	32.3	(1,-3,2)
42.20	2.1416	53.2	(2,-2,2)
44.38	2.0411	13.0	(0,3,-3)
46.39	1.9575	5.0	(2,2,-3)
46.42	1.9562	70.5	(3,-1,-1)
46.60	1.9492	21.9	(1,3,-3)

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Energy Properties

Formation Energy/atom

-0.29204

eV/atom

Energy/atom

-12.84138

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8414

eV/atom

Volume/atom

14.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.2734

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.801%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1980

smaller = more stable mixing

VEC

6.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.112

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293943

Reference Citation

The crystal structure and related material properties of Pr(GaCu)6 were obtained from the Materials Project database (MP-ID: mp-3293943, 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_Pr(GaCu)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63169364
_cell_length_b   6.63169379
_cell_length_c   6.63169431
_cell_angle_alpha   134.90301508
_cell_angle_beta   99.53917273
_cell_angle_gamma   97.37536719
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(GaCu)6
_chemical_formula_sum   'Pr1 Ga6 Cu6'
_cell_volume   190.74409349
_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  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.65122778  0.00000000  0.65122778  1.0
  Ga  Ga2  1  0.34877222  1.00000000  0.34877222  1.0
  Ga  Ga3  1  0.64958967  0.64958967  1.00000000  1.0
  Ga  Ga4  1  0.35041033  0.35041033  0.00000000  1.0
  Ga  Ga5  1  0.20238434  0.70238434  0.50000000  1.0
  Ga  Ga6  1  0.79761566  0.29761566  0.50000000  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu8  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu9  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu10  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu11  1  0.23660145  0.50000000  0.73660145  1.0
  Cu  Cu12  1  0.76339855  0.50000000  0.26339855  1.0

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