Basic Information
Formula
Nb4AlC3
MP-ID
mp-3103
Elements
3
Sites
16
Density
6.8489
g/cm³
Volume
210.76
ų
Cell a
3.1604
Å
Cell b
3.1604
Å
Cell c
24.3654
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 7.26 | 12.1827 | 53.9 | (0,0,0,2) |
| 14.54 | 6.0913 | 20.4 | (0,0,0,4) |
| 21.89 | 4.0609 | 4.0 | (0,0,0,6) |
| 29.32 | 3.0457 | 10.6 | (0,0,0,8) |
| 32.72 | 2.7370 | 8.9 | (1,0,-1,0) |
| 32.93 | 2.7199 | 12.0 | (1,0,-1,1) |
| 33.56 | 2.6704 | 39.6 | (1,0,-1,2) |
| 34.58 | 2.5937 | 24.0 | (1,0,-1,3) |
| 35.97 | 2.4966 | 41.4 | (1,0,-1,4) |
| 36.89 | 2.4365 | 39.1 | (0,0,0,10) |
| 37.70 | 2.3864 | 65.4 | (1,0,-1,5) |
| 39.71 | 2.2696 | 100.0 | (1,0,-1,6) |
| 41.99 | 2.1515 | 13.6 | (1,0,-1,7) |
| 44.51 | 2.0358 | 1.8 | (1,-1,0,8) |
| 44.51 | 2.0358 | 3.5 | (1,0,-1,8) |
| 44.63 | 2.0305 | 1.0 | (0,0,0,12) |
| 50.13 | 1.8199 | 1.1 | (1,-1,0,10) |
| 50.13 | 1.8199 | 2.3 | (1,0,-1,10) |
| 53.20 | 1.7218 | 12.7 | (1,0,-1,11) |
| 56.43 | 1.6307 | 19.9 | (1,0,-1,12) |
| 58.40 | 1.5802 | 30.3 | (2,-1,-1,0) |
| 58.40 | 1.5802 | 15.2 | (1,1,-2,0) |
| 59.80 | 1.5464 | 3.2 | (1,-1,0,13) |
| 59.80 | 1.5464 | 6.4 | (1,0,-1,13) |
Energy Properties
Formation Energy/atom
-0.51815
eV/atom
Energy/atom
-9.49862
eV/atom
Energy above Hull
0.0068
eV/atom
Uncorrected Energy
-9.4986
eV/atom
Volume/atom
13.17
ų
c/a Ratio
7.7096
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
216.088
GPa
GVRH
146.872
GPa
Young's Modulus E
359.228
GPa
Poisson Ratio ν
0.223
Pugh Ratio K/G
1.471
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.067
Lame λ
118.173
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.375
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.736
Family
Interstitial Alloy
Matrix Element
Nb · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3103
Reference Citation
The crystal structure and related material properties of Nb4AlC3 were obtained from the Materials Project database (MP-ID: mp-3103, 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_Nb4AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16040250
_cell_length_b 3.16040250
_cell_length_c 24.36537800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4AlC3
_chemical_formula_sum 'Nb8 Al2 C6'
_cell_volume 210.76016664
_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
Nb Nb0 1 0.00000000 0.00000000 0.34276600 1.0
Nb Nb1 1 0.00000000 0.00000000 0.84276600 1.0
Nb Nb2 1 0.00000000 0.00000000 0.65723400 1.0
Nb Nb3 1 0.00000000 0.00000000 0.15723400 1.0
Nb Nb4 1 0.33333300 0.66666700 0.44481900 1.0
Nb Nb5 1 0.66666700 0.33333300 0.94481900 1.0
Nb Nb6 1 0.66666700 0.33333300 0.55518100 1.0
Nb Nb7 1 0.33333300 0.66666700 0.05518100 1.0
Al Al8 1 0.66666700 0.33333300 0.75000000 1.0
Al Al9 1 0.33333300 0.66666700 0.25000000 1.0
C C10 1 0.66666700 0.33333300 0.39130000 1.0
C C11 1 0.33333300 0.66666700 0.89130000 1.0
C C12 1 0.33333300 0.66666700 0.60870000 1.0
C C13 1 0.00000000 0.00000000 0.00000000 1.0
C C14 1 0.66666700 0.33333300 0.10870000 1.0
C C15 1 0.00000000 0.00000000 0.50000000 1.0
