Nd2HoAlC3
高熵材料 HEAMP-ID: mp-3293831 · Space group: P2/m (#10)
Basic Information
Formula
Nd2HoAlC3
MP-ID
mp-3293831
Elements
4
Sites
14
Density
6.2874
g/cm³
Volume
272.78
ų
Cell a
3.6874
Å
Cell b
7.3821
Å
Cell c
10.0222
Å
α Angle
89.18
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 8.82 | 10.0212 | 4.2 | (0,0,1) |
| 11.99 | 7.3813 | 1.6 | (0,1,0) |
| 14.80 | 5.9843 | 8.8 | (0,1,1) |
| 15.01 | 5.9028 | 8.1 | (0,1,-1) |
| 17.70 | 5.0106 | 5.6 | (0,0,2) |
| 21.29 | 4.1736 | 2.5 | (0,1,2) |
| 24.11 | 3.6907 | 10.2 | (0,2,0) |
| 24.14 | 3.6874 | 10.6 | (1,0,0) |
| 25.60 | 3.4795 | 15.9 | (0,2,1) |
| 25.74 | 3.4606 | 30.0 | (1,0,1) |
| 25.85 | 3.4472 | 14.5 | (0,2,-1) |
| 26.69 | 3.3404 | 49.0 | (0,0,3) |
| 29.19 | 3.0598 | 2.0 | (0,1,3) |
| 29.51 | 3.0270 | 1.3 | (0,1,-3) |
| 29.86 | 2.9922 | 38.1 | (0,2,2) |
| 30.09 | 2.9699 | 76.6 | (1,0,2) |
| 30.28 | 2.9514 | 36.0 | (0,2,-2) |
| 32.60 | 2.7471 | 5.7 | (1,1,-2) |
| 34.38 | 2.6085 | 100.0 | (1,2,0) |
| 35.84 | 2.5053 | 5.6 | (0,0,4) |
| 36.00 | 2.4945 | 5.3 | (0,2,3) |
| 36.29 | 2.4756 | 10.6 | (1,0,3) |
| 36.54 | 2.4591 | 4.5 | (0,2,-3) |
| 37.75 | 2.3828 | 1.4 | (0,1,4) |
Energy Properties
Formation Energy/atom
-0.44944
eV/atom
Energy/atom
-18.77675
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.7768
eV/atom
Volume/atom
19.48
ų
c/a Ratio
2.7180
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
C · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.429
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2770
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6173
J/mol·K
Ω Parameter
0.4390
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.159%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6454
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-57.810
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9212
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293831
Reference Citation
The crystal structure and related material properties of Nd2HoAlC3 were obtained from the Materials Project database (MP-ID: mp-3293831, 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_Nd2HoAlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68740506
_cell_length_b 7.38208721
_cell_length_c 10.02218291
_cell_angle_alpha 89.17681035
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2HoAlC3
_chemical_formula_sum 'Nd4 Ho2 Al2 C6'
_cell_volume 272.78313617
_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
Nd Nd0 1 0.50000000 0.51590619 0.18961097 1.0
Nd Nd1 1 0.50000000 0.48409381 0.81038903 1.0
Nd Nd2 1 0.00000000 0.75080814 0.46216677 1.0
Nd Nd3 1 0.00000000 0.24919186 0.53783323 1.0
Ho Ho4 1 0.50000000 0.98587886 0.20171062 1.0
Ho Ho5 1 0.50000000 0.01412114 0.79828938 1.0
Al Al6 1 0.00000000 0.78447851 0.00601145 1.0
Al Al7 1 0.00000000 0.21552149 0.99398855 1.0
C C8 1 0.50000000 0.50621751 0.56536747 1.0
C C9 1 0.50000000 0.49378249 0.43463253 1.0
C C10 1 0.50000000 0.99223641 0.56545440 1.0
C C11 1 0.50000000 0.00776359 0.43454560 1.0
C C12 1 0.00000000 0.76351084 0.20603666 1.0
C C13 1 0.00000000 0.23648916 0.79396334 1.0
