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NaLiTe

Elasticity Data ELA

MP-ID: mp-8754 · Space group: Pnma (#62)

Basic Information

Formula
NaLiTe
MP-ID
mp-8754
Elements
3
Sites
12
Density
3.5809
g/cm³
Volume
292.20
ų
Cell a
4.5973
Å
Cell b
7.6503
Å
Cell c
8.3081
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
15.75 5.6278 1.2 (0,1,1)
21.39 4.1541 1.2 (0,0,2)
22.10 4.0226 23.5 (1,0,1)
23.25 3.8251 30.6 (0,2,0)
24.38 3.6506 78.0 (0,1,2)
25.01 3.5604 100.0 (1,1,1)
25.64 3.4746 3.1 (0,2,1)
30.40 2.9404 2.7 (1,2,0)
31.29 2.8589 9.4 (1,1,2)
31.80 2.8139 6.8 (0,2,2)
32.30 2.7719 52.9 (1,2,1)
36.87 2.4378 6.5 (0,3,1)
37.93 2.3722 30.6 (1,0,3)
39.19 2.2987 20.2 (2,0,0)
39.78 2.2658 8.4 (1,1,3)
40.20 2.2432 1.2 (0,2,3)
41.55 2.1733 18.8 (0,3,2)
41.95 2.1538 21.8 (1,3,1)
43.57 2.0770 7.7 (0,0,4)
44.96 2.0160 23.8 (1,2,3)
45.24 2.0045 3.8 (0,1,4)
46.07 1.9703 9.9 (2,2,0)
46.20 1.9648 3.3 (1,3,2)
46.70 1.9452 26.9 (2,1,2)
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Energy Properties

Formation Energy/atom
-1.12925
eV/atom
Energy/atom
-3.26057
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.6416
eV/atom
Volume/atom
24.35
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.284
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
24.832
GPa
GVRH
15.620
GPa
Young's Modulus E
38.738
GPa
Poisson Ratio ν
0.240
Pugh Ratio K/G
1.590
Vickers Hardness Est.
2.805
GPa
Ductility
Ductile
Anisotropy
0.131
Lame λ
14.419
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1310
Homogeneous Poisson ν
0.2400
Debye Temperature
413.7
K
Sound Velocity
2,316.0
m/s
Homogeneity
0.2400

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8754
Reference Citation

The crystal structure and related material properties of NaLiTe were obtained from the Materials Project database (MP-ID: mp-8754, 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_NaLiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59733333
_cell_length_b   7.65024696
_cell_length_c   8.30814260
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiTe
_chemical_formula_sum   'Na4 Li4 Te4'
_cell_volume   292.20348448
_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  0.75000000  0.48712204  0.68590547  1.0
  Na  Na1  1  0.25000000  0.01287796  0.18590547  1.0
  Na  Na2  1  0.75000000  0.98712204  0.81409453  1.0
  Na  Na3  1  0.25000000  0.51287796  0.31409453  1.0
  Li  Li4  1  0.25000000  0.64331490  0.92645552  1.0
  Li  Li5  1  0.25000000  0.14331490  0.57354448  1.0
  Li  Li6  1  0.75000000  0.35668610  0.07354448  1.0
  Li  Li7  1  0.75000000  0.85668510  0.42645552  1.0
  Te  Te8  1  0.25000000  0.77410787  0.60470949  1.0
  Te  Te9  1  0.25000000  0.27410787  0.89529051  1.0
  Te  Te10  1  0.75000000  0.72589213  0.10470949  1.0
  Te  Te11  1  0.75000000  0.22589213  0.39529051  1.0
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