NbC

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999377 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NbC

MP-ID

mp-999377

Elements

Sites

Density

7.2449

g/cm³

Volume

48.09

Å³

Cell a

3.1542

Cell b

3.1542

Cell c

5.5820

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
32.07	2.7910	34.3	(0,0,0,2)
32.79	2.7316	36.7	(1,-1,0,0)
32.79	2.7316	73.3	(1,0,-1,0)
36.63	2.4536	1.1	(1,0,-1,1)
46.52	1.9522	100.0	(1,0,-1,2)
58.53	1.5771	17.7	(2,-1,-1,0)
58.53	1.5771	8.9	(1,1,-2,0)
67.07	1.3955	5.8	(0,0,0,4)
68.31	1.3731	15.6	(2,-1,-1,2)
68.31	1.3731	7.8	(1,1,-2,2)
68.73	1.3658	4.2	(2,-2,0,0)
68.73	1.3658	8.4	(2,0,-2,0)
76.68	1.2427	6.1	(1,-1,0,4)
76.68	1.2427	12.2	(1,0,-1,4)
77.87	1.2268	6.9	(2,-2,0,2)
77.87	1.2268	13.7	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.15548

eV/atom

Energy/atom

-17.49613

eV/atom

Energy above Hull

0.4102

eV/atom

Uncorrected Energy

-9.7540

eV/atom

Volume/atom

12.02

Å³

c/a Ratio

1.7697

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

273.377

GPa

G_VRH

151.933

GPa

Young's Modulus E

384.558

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.799

Vickers Hardness Est.

16.003

GPa

Ductility

Brittle

Anisotropy

0.251

Lame λ

172.088

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

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2510

Homogeneous Poisson ν

0.2660

Debye Temperature

661.7

Sound Velocity

5,093.4

m/s

Homogeneity

0.2660

Related Tasks

Related computation task IDs (5)

aaacitjp aaadcuog aaadwlrr aaaetqaf aaafshyy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999377

Reference Citation

The crystal structure and related material properties of NbC were obtained from the Materials Project database (MP-ID: mp-999377, 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_NbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15417639
_cell_length_b   3.15417639
_cell_length_c   5.58203300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000828
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbC
_chemical_formula_sum   'Nb2 C2'
_cell_volume   48.09444856
_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  0.50000000  1.0
  Nb  Nb1  1  0.00000000  0.00000000  0.00000000  1.0
  C  C2  1  0.33333300  0.66666700  0.25000000  1.0
  C  C3  1  0.66666700  0.33333300  0.75000000  1.0

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