Basic Information
Formula
Nb2AsC
MP-ID
mp-9989
Elements
3
Sites
8
Density
7.7773
g/cm³
Volume
116.47
ų
Cell a
3.3572
Å
Cell b
3.3572
Å
Cell c
11.9320
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
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 |
|---|---|---|---|
| 29.95 | 2.9830 | 2.3 | (0,0,0,4) |
| 30.75 | 2.9075 | 26.6 | (1,0,-1,0) |
| 30.75 | 2.9075 | 13.3 | (1,-1,0,0) |
| 31.68 | 2.8248 | 2.2 | (1,0,-1,1) |
| 31.68 | 2.8248 | 1.1 | (1,-1,0,1) |
| 38.35 | 2.3472 | 100.0 | (1,0,-1,3) |
| 38.35 | 2.3472 | 50.0 | (1,-1,0,3) |
| 43.46 | 2.0821 | 2.1 | (1,0,-1,4) |
| 43.46 | 2.0821 | 1.1 | (1,-1,0,4) |
| 45.62 | 1.9887 | 16.9 | (0,0,0,6) |
| 49.41 | 1.8446 | 1.4 | (1,0,-1,5) |
| 54.68 | 1.6786 | 12.8 | (1,1,-2,0) |
| 54.68 | 1.6786 | 25.6 | (2,-1,-1,0) |
| 56.03 | 1.6414 | 5.6 | (1,0,-1,6) |
| 56.03 | 1.6414 | 11.1 | (1,-1,0,6) |
| 62.25 | 1.4915 | 1.0 | (0,0,0,8) |
| 63.24 | 1.4705 | 3.4 | (1,0,-1,7) |
| 64.05 | 1.4537 | 1.6 | (2,0,-2,0) |
| 64.05 | 1.4537 | 1.6 | (0,2,-2,0) |
| 64.05 | 1.4537 | 1.6 | (2,-2,0,0) |
| 68.75 | 1.3654 | 8.6 | (2,0,-2,3) |
| 68.75 | 1.3654 | 8.6 | (0,2,-2,3) |
| 68.75 | 1.3654 | 8.6 | (2,-2,0,3) |
| 73.88 | 1.2827 | 7.9 | (1,1,-2,6) |
Energy Properties
Formation Energy/atom
-0.61553
eV/atom
Energy/atom
-9.14146
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.2282
eV/atom
Volume/atom
14.56
ų
c/a Ratio
3.5541
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
KVRH
204.049
GPa
GVRH
116.039
GPa
Young's Modulus E
292.643
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.758
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.468
Lame λ
126.690
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.250
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4328
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.456%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4043
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9989
Reference Citation
The crystal structure and related material properties of Nb2AsC were obtained from the Materials Project database (MP-ID: mp-9989, 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_Nb2AsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35724183
_cell_length_b 3.35724152
_cell_length_c 11.93195637
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998264
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2AsC
_chemical_formula_sum 'Nb4 As2 C2'
_cell_volume 116.46825697
_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 0.33333300 0.66666700 0.40533384 1.0
Nb Nb1 1 0.66666700 0.33333300 0.90533384 1.0
Nb Nb2 1 0.66666700 0.33333300 0.59466616 1.0
Nb Nb3 1 0.33333300 0.66666700 0.09466616 1.0
As As4 1 0.66666700 0.33333300 0.25000000 1.0
As As5 1 0.33333300 0.66666700 0.75000000 1.0
C C6 1 -0.00000000 -0.00000000 0.50000000 1.0
C C7 1 -0.00000000 -0.00000000 -0.00000000 1.0
