Navigation

HEAS Data Platform · Materials Science Database

NaSe

Elasticity Data ELA

MP-ID: mp-15668 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NaSe
MP-ID
mp-15668
Elements
2
Sites
8
Density
3.3625
g/cm³
Volume
201.39
ų
Cell a
4.6485
Å
Cell b
4.6485
Å
Cell c
10.7615
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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.47 5.3807 3.5 (0,0,0,2)
22.08 4.0258 15.4 (1,0,-1,0)
22.08 4.0257 30.8 (1,-1,0,0)
23.60 3.7706 79.3 (1,0,-1,1)
23.60 3.7706 39.6 (0,1,-1,1)
27.67 3.2234 18.0 (1,0,-1,2)
27.67 3.2234 9.0 (0,1,-1,2)
33.30 2.6904 12.6 (0,0,0,4)
33.46 2.6782 63.9 (1,0,-1,3)
38.74 2.3243 100.0 (2,-1,-1,0)
40.32 2.2368 21.5 (1,0,-1,4)
40.32 2.2368 10.8 (0,1,-1,4)
42.36 2.1337 1.8 (2,-1,-1,2)
45.04 2.0129 4.5 (2,0,-2,0)
45.04 2.0129 2.3 (0,2,-2,0)
45.86 1.9786 13.1 (2,0,-2,1)
45.86 1.9786 6.5 (0,2,-2,1)
47.93 1.8981 53.0 (1,0,-1,5)
48.27 1.8853 1.8 (2,0,-2,2)
48.27 1.8853 3.6 (2,-2,0,2)
50.91 1.7936 1.5 (0,0,0,6)
51.99 1.7588 14.3 (2,-1,-1,4)
51.99 1.7588 7.1 (1,-2,1,4)
52.10 1.7554 5.8 (2,0,-2,3)
Get direct link

Energy Properties

Formation Energy/atom
-1.00012
eV/atom
Energy/atom
-9.93799
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.9380
eV/atom
Volume/atom
25.17
ų
c/a Ratio
2.3150

Electronic Properties

Metallic
Non-metal
Band Gap
0.494
eV
Direct Gap
Yes
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
21.931
GPa
GVRH
11.917
GPa
Young's Modulus E
30.269
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.840
Vickers Hardness Est.
1.175
GPa
Ductility
Brittle
Anisotropy
0.329
Lame λ
13.986
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3290
Homogeneous Poisson ν
0.2700
Debye Temperature
349.5
K
Sound Velocity
2,095.0
m/s
Homogeneity
0.2700

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15668
Reference Citation

The crystal structure and related material properties of NaSe were obtained from the Materials Project database (MP-ID: mp-15668, 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_NaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64853032
_cell_length_b   4.64852941
_cell_length_c   10.76144936
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999933
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSe
_chemical_formula_sum   'Na4 Se4'
_cell_volume   201.38756570
_cell_formula_units_Z   4
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
  Na  Na0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Na  Na1  1  -0.00000000  -0.00000000  0.50000000  1.0
  Na  Na2  1  0.33333300  0.66666700  0.25000000  1.0
  Na  Na3  1  0.66666700  0.33333300  0.75000000  1.0
  Se  Se4  1  0.33333300  0.66666700  0.63636225  1.0
  Se  Se5  1  0.66666700  0.33333300  0.13636225  1.0
  Se  Se6  1  0.66666700  0.33333300  0.36363775  1.0
  Se  Se7  1  0.33333300  0.66666700  0.86363775  1.0
Get direct link