HfCrCo4P3
高熵材料 HEAMP-ID: mp-3295232 · Space group: Pnma (#62)
Basic Information
Formula
HfCrCo4P3
MP-ID
mp-3295232
Elements
4
Sites
36
Density
8.8081
g/cm³
Volume
421.64
ų
Cell a
3.5750
Å
Cell b
10.0941
Å
Cell c
11.6845
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 15.17 | 5.8423 | 13.5 | (0,0,2) |
| 17.54 | 5.0564 | 2.2 | (0,1,2) |
| 17.57 | 5.0470 | 7.3 | (0,2,0) |
| 19.16 | 4.6333 | 7.6 | (0,2,1) |
| 23.29 | 3.8192 | 1.0 | (0,2,2) |
| 24.50 | 3.6337 | 4.5 | (0,1,3) |
| 26.45 | 3.3699 | 2.1 | (1,1,0) |
| 27.55 | 3.2379 | 21.8 | (1,1,1) |
| 28.96 | 3.0834 | 5.4 | (0,2,3) |
| 29.29 | 3.0494 | 5.1 | (1,0,2) |
| 30.60 | 2.9211 | 4.3 | (0,0,4) |
| 30.63 | 2.9191 | 5.8 | (1,1,2) |
| 30.66 | 2.9157 | 11.3 | (0,3,2) |
| 31.89 | 2.8060 | 2.6 | (0,1,4) |
| 35.22 | 2.5484 | 6.6 | (1,1,3) |
| 35.58 | 2.5235 | 1.7 | (0,4,0) |
| 36.42 | 2.4666 | 14.3 | (0,4,1) |
| 36.68 | 2.4502 | 14.6 | (1,3,0) |
| 38.56 | 2.3349 | 19.2 | (1,2,3) |
| 38.87 | 2.3166 | 3.8 | (0,4,2) |
| 39.59 | 2.2767 | 13.4 | (0,1,5) |
| 39.85 | 2.2620 | 51.2 | (1,0,4) |
| 39.90 | 2.2595 | 100.0 | (1,3,2) |
| 40.88 | 2.2073 | 12.4 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.78108
eV/atom
Energy/atom
-16.35529
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.3553
eV/atom
Volume/atom
11.71
ų
c/a Ratio
3.2684
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0564
μB
Mag. Ordering
FiM
Mag. Sites
20
Magnetization/Volume
0.028590
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
1.3892
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.498%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2731
smaller = more stable mixing
VEC
6.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.268
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295232
Reference Citation
The crystal structure and related material properties of HfCrCo4P3 were obtained from the Materials Project database (MP-ID: mp-3295232, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_HfCrCo4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57494701
_cell_length_b 10.09406020
_cell_length_c 11.68450423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrCo4P3
_chemical_formula_sum 'Hf4 Cr4 Co16 P12'
_cell_volume 421.64386958
_cell_formula_units_Z 4
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
Hf Hf0 1 0.25000000 0.58219181 0.70838486 1.0
Hf Hf1 1 0.25000000 0.91780819 0.20838486 1.0
Hf Hf2 1 0.75000000 0.41780819 0.29161514 1.0
Hf Hf3 1 0.75000000 0.08219181 0.79161514 1.0
Cr Cr4 1 0.25000000 0.70827646 0.99072250 1.0
Cr Cr5 1 0.25000000 0.79172354 0.49072250 1.0
Cr Cr6 1 0.75000000 0.29172354 0.00927750 1.0
Cr Cr7 1 0.75000000 0.20827646 0.50927750 1.0
Co Co8 1 0.25000000 0.40799691 0.48434005 1.0
Co Co9 1 0.25000000 0.09200309 0.98434005 1.0
Co Co10 1 0.75000000 0.59200309 0.51565995 1.0
Co Co11 1 0.75000000 0.90799691 0.01565995 1.0
Co Co12 1 0.25000000 0.22384222 0.17428684 1.0
Co Co13 1 0.25000000 0.27615778 0.67428684 1.0
Co Co14 1 0.75000000 0.77615778 0.82571316 1.0
Co Co15 1 0.75000000 0.72384222 0.32571316 1.0
Co Co16 1 0.25000000 0.88240527 0.70476919 1.0
Co Co17 1 0.25000000 0.61759473 0.20476919 1.0
Co Co18 1 0.75000000 0.11759473 0.29523081 1.0
Co Co19 1 0.75000000 0.38240527 0.79523081 1.0
Co Co20 1 0.25000000 0.46246881 0.92923370 1.0
Co Co21 1 0.25000000 0.03753119 0.42923370 1.0
Co Co22 1 0.75000000 0.53753119 0.07076630 1.0
Co Co23 1 0.75000000 0.96246881 0.57076630 1.0
P P24 1 0.25000000 0.42341304 0.11398748 1.0
P P25 1 0.25000000 0.07658696 0.61398748 1.0
P P26 1 0.75000000 0.57658696 0.88601252 1.0
P P27 1 0.75000000 0.92341304 0.38601252 1.0
P P28 1 0.25000000 0.26507676 0.86234828 1.0
P P29 1 0.25000000 0.23492324 0.36234828 1.0
P P30 1 0.75000000 0.73492324 0.13765172 1.0
P P31 1 0.75000000 0.76507676 0.63765172 1.0
P P32 1 0.25000000 0.59416138 0.38823427 1.0
P P33 1 0.25000000 0.90583862 0.88823427 1.0
P P34 1 0.75000000 0.40583862 0.61176573 1.0
P P35 1 0.75000000 0.09416138 0.11176573 1.0
