ErPa(AlC)6
高熵材料 HEAMP-ID: mp-3295443 · Space group: P-3m1 (#164)
Basic Information
Formula
ErPa(AlC)6
MP-ID
mp-3295443
Elements
4
Sites
14
Density
6.0705
g/cm³
Volume
172.95
ų
Cell a
3.3940
Å
Cell b
3.3940
Å
Cell c
17.3359
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 5.10 | 17.3359 | 12.4 | (0,0,0,1) |
| 10.21 | 8.6680 | 100.0 | (0,0,0,2) |
| 15.33 | 5.7786 | 1.4 | (0,0,0,3) |
| 20.49 | 4.3340 | 24.1 | (0,0,0,4) |
| 30.41 | 2.9393 | 6.5 | (0,1,-1,0) |
| 30.41 | 2.9393 | 13.1 | (1,0,-1,0) |
| 30.86 | 2.8980 | 1.4 | (1,0,-1,1) |
| 30.95 | 2.8893 | 8.1 | (0,0,0,6) |
| 32.16 | 2.7836 | 27.5 | (0,1,-1,2) |
| 32.16 | 2.7836 | 55.1 | (1,0,-1,2) |
| 34.23 | 2.6199 | 1.5 | (1,0,-1,3) |
| 36.95 | 2.4326 | 55.5 | (1,0,-1,4) |
| 40.22 | 2.2421 | 1.4 | (0,1,-1,5) |
| 40.22 | 2.2421 | 2.8 | (1,0,-1,5) |
| 41.68 | 2.1670 | 11.7 | (0,0,0,8) |
| 43.94 | 2.0605 | 35.1 | (1,0,-1,6) |
| 52.46 | 1.7442 | 11.1 | (1,0,-1,8) |
| 52.81 | 1.7336 | 1.7 | (0,0,0,10) |
| 54.04 | 1.6970 | 12.8 | (1,1,-2,0) |
| 54.04 | 1.6970 | 6.4 | (2,-1,-1,0) |
| 55.15 | 1.6654 | 7.0 | (1,1,-2,2) |
| 55.15 | 1.6654 | 3.5 | (2,-1,-1,2) |
| 58.40 | 1.5802 | 6.3 | (1,1,-2,4) |
| 58.40 | 1.5802 | 3.2 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.44155
eV/atom
Energy/atom
-15.50279
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5028
eV/atom
Volume/atom
12.35
ų
c/a Ratio
5.1078
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
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 · 0.429
Element Family
PostTransition-Noble
Solute Fraction
0.571
Interstitial Fraction
0.429
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1033
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1725
J/mol·K
Ω Parameter
0.8968
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.287%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5035
smaller = more stable mixing
VEC
4.154
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.510
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7958
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295443
Reference Citation
The crystal structure and related material properties of ErPa(AlC)6 were obtained from the Materials Project database (MP-ID: mp-3295443, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_ErPa(AlC)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39404194
_cell_length_b 3.39404276
_cell_length_c 17.33591061
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999203
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPa(AlC)6
_chemical_formula_sum 'Er1 Pa1 Al6 C6'
_cell_volume 172.94652446
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.33333300 0.66666700 0.36326106 1.0
Al Al3 1 0.66666700 0.33333300 0.63673894 1.0
Al Al4 1 0.66666700 0.33333300 0.86789050 1.0
Al Al5 1 0.33333300 0.66666700 0.13210950 1.0
Al Al6 1 0.33333300 0.66666700 0.75298062 1.0
Al Al7 1 0.66666700 0.33333300 0.24701938 1.0
C C8 1 0.33333300 0.66666700 0.90844960 1.0
C C9 1 0.66666700 0.33333300 0.09155040 1.0
C C10 1 0.66666700 0.33333300 0.40180146 1.0
C C11 1 0.33333300 0.66666700 0.59819854 1.0
C C12 1 0.33333300 0.66666700 0.24772281 1.0
C C13 1 0.66666700 0.33333300 0.75227719 1.0
