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NbAs2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7598 · Space group: C2/m (#12)

Basic Information

Formula
NbAs2
MP-ID
mp-7598
Elements
2
Sites
6
Density
7.3290
g/cm³
Volume
110.00
ų
Cell a
3.4249
Å
Cell b
4.9982
Å
Cell c
7.0998
Å
α Angle
78.91
°
β Angle
76.04
°
γ Angle
69.96
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.94 6.8400 4.6 (0,0,1)
19.04 4.6615 17.8 (0,1,0)
21.74 4.0879 3.0 (0,1,1)
24.37 3.6527 4.5 (0,1,-1)
28.25 3.1589 7.5 (1,1,1)
33.43 2.6804 100.0 (1,1,2)
34.34 2.6116 21.9 (0,1,-2)
34.81 2.5776 31.1 (1,1,-1)
38.63 2.3307 20.1 (0,2,0)
39.11 2.3034 12.0 (1,2,1)
39.11 2.3034 12.0 (1,-1,0)
39.31 2.2920 8.3 (0,2,1)
39.53 2.2800 33.3 (0,0,3)
40.31 2.2371 12.1 (1,2,0)
40.31 2.2371 12.1 (1,-1,1)
42.39 2.1325 18.1 (1,2,2)
42.39 2.1325 18.1 (1,-1,-1)
42.45 2.1293 17.5 (0,2,-1)
42.49 2.1276 13.0 (1,1,3)
42.49 2.1276 13.0 (1,0,-2)
44.32 2.0439 28.2 (0,2,2)
44.36 2.0421 13.3 (1,1,-2)
45.72 1.9846 20.4 (1,2,-1)
45.72 1.9846 20.4 (1,-1,2)
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Energy Properties

Formation Energy/atom
-0.51909
eV/atom
Energy/atom
-6.99961
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.6470
eV/atom
Volume/atom
18.33
ų
c/a Ratio
-

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
125.156
GPa
GVRH
90.659
GPa
Young's Modulus E
219.079
GPa
Poisson Ratio ν
0.208
Pugh Ratio K/G
1.381
Vickers Hardness Est.
16.154
GPa
Ductility
Ductile
Anisotropy
0.280
Lame λ
64.717
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
As · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2800
Homogeneous Poisson ν
0.2080
Debye Temperature
604.2
K
Sound Velocity
3,886.3
m/s
Homogeneity
0.2080

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7598
Reference Citation

The crystal structure and related material properties of NbAs2 were obtained from the Materials Project database (MP-ID: mp-7598, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NbAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42486658
_cell_length_b   4.99814641
_cell_length_c   7.09975190
_cell_angle_alpha   78.90553486
_cell_angle_beta   76.04284473
_cell_angle_gamma   69.96379473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs2
_chemical_formula_sum   'Nb2 As4'
_cell_volume   110.00053430
_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  0.15727781  0.88213074  0.80331464  1.0
  Nb  Nb1  1  0.84272219  0.11786926  0.19668536  1.0
  As  As2  1  0.85938203  0.75257323  0.52866371  1.0
  As  As3  1  0.14061797  0.24742677  0.47133629  1.0
  As  As4  1  0.59492058  0.70483393  0.10532691  1.0
  As  As5  1  0.40507942  0.29516607  0.89467309  1.0
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