Basic Information
Formula
PrAl4Co
MP-ID
mp-975726
Elements
3
Sites
12
Density
4.8176
g/cm³
Volume
212.17
ų
Cell a
7.6469
Å
Cell b
4.0173
Å
Cell c
6.9065
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.82 | 6.9065 | 9.9 | (0,0,1) |
| 17.30 | 5.1255 | 2.4 | (1,0,1) |
| 22.13 | 4.0173 | 43.3 | (0,1,0) |
| 23.26 | 3.8235 | 50.1 | (2,0,0) |
| 25.65 | 3.4725 | 11.2 | (0,1,1) |
| 26.65 | 3.3451 | 12.8 | (2,0,1) |
| 28.22 | 3.1618 | 11.6 | (1,1,1) |
| 28.36 | 3.1472 | 55.1 | (1,0,2) |
| 32.32 | 2.7696 | 50.8 | (2,1,0) |
| 34.90 | 2.5706 | 50.4 | (2,1,1) |
| 36.26 | 2.4775 | 100.0 | (1,1,2) |
| 37.61 | 2.3913 | 8.8 | (3,0,1) |
| 39.13 | 2.3022 | 5.0 | (0,0,3) |
| 40.94 | 2.2044 | 22.7 | (1,0,3) |
| 41.81 | 2.1605 | 15.0 | (2,1,2) |
| 44.16 | 2.0508 | 25.6 | (3,0,2) |
| 45.14 | 2.0086 | 28.5 | (0,2,0) |
| 47.02 | 1.9326 | 11.0 | (1,1,3) |
| 47.12 | 1.9287 | 1.0 | (0,2,1) |
| 47.56 | 1.9117 | 15.2 | (4,0,0) |
| 49.93 | 1.8266 | 26.0 | (3,1,2) |
| 51.39 | 1.7782 | 11.6 | (2,2,0) |
| 53.04 | 1.7266 | 1.2 | (0,0,4) |
| 53.05 | 1.7262 | 16.8 | (4,1,0) |
Energy Properties
Formation Energy/atom
-0.50493
eV/atom
Energy/atom
-12.09936
eV/atom
Energy above Hull
0.0033
eV/atom
Uncorrected Energy
-12.0994
eV/atom
Volume/atom
17.68
ų
c/a Ratio
0.9032
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.667
Element Family
PostTransition-Noble
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.9552
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.395%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2221
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.444
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975726
Reference Citation
The crystal structure and related material properties of PrAl4Co were obtained from the Materials Project database (MP-ID: mp-975726, 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_PrAl4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64692601
_cell_length_b 4.01724513
_cell_length_c 6.90651286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAl4Co
_chemical_formula_sum 'Pr2 Al8 Co2'
_cell_volume 212.16514858
_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 0.25000000 -0.00000000 0.38538609 1.0
Pr Pr1 1 0.75000000 0.00000000 0.61461191 1.0
Al Al2 1 -0.00000000 -0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 -0.00000000 0.00000000 1.0
Al Al4 1 0.25000000 0.50000100 0.04092197 1.0
Al Al5 1 0.57128308 0.50000100 0.29480380 1.0
Al Al6 1 0.92871692 0.50000100 0.29480380 1.0
Al Al7 1 0.07128208 0.50000100 0.70519620 1.0
Al Al8 1 0.42871692 0.50000100 0.70519620 1.0
Al Al9 1 0.75000000 0.50000100 0.95907703 1.0
Co Co10 1 0.75000000 0.00000000 0.18249113 1.0
Co Co11 1 0.25000000 0.00000000 0.81750887 1.0
