Pr2Al3Cu7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293941 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Pr2Al3Cu7

MP-ID

mp-3293941

Elements

Sites

Density

6.9264

g/cm³

Volume

193.61

Å³

Cell a

4.1471

Cell b

5.2152

Cell c

8.9530

α Angle

89.07

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
9.88	8.9518	5.7	(0,0,1)
17.00	5.2146	1.7	(0,1,0)
19.56	4.5381	1.1	(0,1,1)
19.84	4.4742	10.6	(0,1,-1)
21.43	4.1471	35.3	(1,0,0)
23.64	3.7629	1.3	(1,0,1)
27.48	3.2458	1.1	(1,1,0)
29.17	3.0614	25.4	(1,1,1)
29.36	3.0420	47.1	(1,0,2)
29.37	3.0415	11.8	(1,1,-1)
34.38	2.6083	44.7	(0,1,3)
34.40	2.6073	21.2	(0,2,0)
34.89	2.5719	30.6	(0,1,-3)
39.72	2.2691	19.2	(0,2,2)
40.30	2.2380	18.0	(0,0,4)
40.32	2.2371	16.9	(0,2,-2)
40.87	2.2079	59.3	(1,1,3)
40.88	2.2073	100.0	(1,2,0)
41.31	2.1857	76.1	(1,1,-3)
43.65	2.0735	54.0	(2,0,0)
45.57	1.9906	2.2	(1,2,2)
46.09	1.9695	2.4	(1,0,4)
46.10	1.9689	2.9	(1,2,-2)
48.38	1.8813	2.3	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.35159

eV/atom

Energy/atom

-13.26257

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.2626

eV/atom

Volume/atom

16.13

Å³

c/a Ratio

2.1589

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Cu · 0.583

Element Family

3d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9782

J/mol·K

Ω Parameter

16.7800

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.547%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2820

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.583

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8735

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293941

Reference Citation

The crystal structure and related material properties of Pr2Al3Cu7 were obtained from the Materials Project database (MP-ID: mp-3293941, 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_Pr2Al3Cu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14706371
_cell_length_b   5.21524009
_cell_length_c   8.95302252
_cell_angle_alpha   89.06594646
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Al3Cu7
_chemical_formula_sum   'Pr2 Al3 Cu7'
_cell_volume   193.60964035
_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  0.24804851  0.74861741  1.0
  Pr  Pr1  1  0.00000000  0.75195149  0.25138259  1.0
  Al  Al2  1  0.50000000  0.73933607  0.74345305  1.0
  Al  Al3  1  0.50000000  0.26066393  0.25654695  1.0
  Al  Al4  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.25556032  0.08418214  1.0
  Cu  Cu6  1  0.00000000  0.75122007  0.58153684  1.0
  Cu  Cu7  1  0.00000000  0.74443968  0.91581786  1.0
  Cu  Cu8  1  0.00000000  0.24877993  0.41846316  1.0
  Cu  Cu9  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu10  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu11  1  0.50000000  0.00000000  0.50000000  1.0

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