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Sr3Li

Traditional Materials TRA

MP-ID: mp-972285 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3Li
MP-ID
mp-972285
Elements
2
Sites
4
Density
2.3439
g/cm³
Volume
191.14
ų
Cell a
7.2558
Å
Cell b
7.2558
Å
Cell c
7.2558
Å
α Angle
134.53
°
β Angle
134.53
°
γ Angle
66.27
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
14.58 6.0760 9.9 (1,1,-1)
17.41 5.0925 26.5 (1,0,0)
22.42 3.9660 7.4 (0,0,1)
26.84 3.3211 100.0 (1,1,0)
27.16 3.2838 9.2 (2,1,-1)
29.40 3.0380 19.8 (2,2,-2)
31.91 2.8044 31.9 (1,-1,1)
35.25 2.5463 4.6 (2,0,0)
36.58 2.4565 8.3 (1,0,1)
37.28 2.4117 4.0 (2,2,-1)
40.45 2.2300 3.1 (3,2,-2)
42.38 2.1326 5.5 (2,1,0)
43.94 2.0607 26.0 (3,1,-1)
45.76 1.9830 11.5 (0,0,2)
48.28 1.8851 1.9 (1,1,1)
49.32 1.8479 1.7 (2,-1,1)
50.61 1.8038 17.1 (3,3,-2)
51.53 1.7737 1.5 (1,-1,2)
52.42 1.7455 2.9 (3,2,-1)
53.85 1.7026 28.3 (2,0,1)
54.02 1.6975 1.3 (3,0,0)
55.32 1.6606 13.1 (2,2,0)
55.40 1.6584 1.2 (4,3,-3)
56.01 1.6419 1.2 (4,2,-2)
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Energy Properties

Formation Energy/atom
0.09470
eV/atom
Energy/atom
-11.86122
eV/atom
Energy above Hull
0.0947
eV/atom
Uncorrected Energy
-1.6497
eV/atom
Volume/atom
47.79
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0555
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000290
μB/ų

Elastic Properties

KVRH
11.008
GPa
GVRH
8.744
GPa
Young's Modulus E
20.740
GPa
Poisson Ratio ν
0.186
Pugh Ratio K/G
1.259
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-1.941
Lame λ
5.179
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.658
Family
Binary Alloy
Matrix Element
Sr · 0.750

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972285
Reference Citation

The crystal structure and related material properties of Sr3Li were obtained from the Materials Project database (MP-ID: mp-972285, 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_Sr3Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25583338
_cell_length_b   7.25583338
_cell_length_c   7.25583338
_cell_angle_alpha   134.52606878
_cell_angle_beta   134.52606878
_cell_angle_gamma   66.26748019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Li
_chemical_formula_sum   'Sr3 Li1'
_cell_volume   191.14145425
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.75000000  0.25000000  0.50000000  1.0
  Sr  Sr1  1  0.25000000  0.75000000  0.50000000  1.0
  Sr  Sr2  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li3  1  0.00000000  0.00000000  0.00000000  1.0
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