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Li

Traditional Materials TRA

MP-ID: mp-604313 · Space group: P4_132 (#213)

Basic Information

Formula
Li
MP-ID
mp-604313
Elements
1
Sites
4
Density
0.5216
g/cm³
Volume
88.39
ų
Cell a
4.4544
Å
Cell b
4.4544
Å
Cell c
4.4544
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_132
Point Group
432
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
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
28.33 3.1498 100.0 (1,1,0)
28.33 3.1498 50.0 (1,0,1)
34.89 2.5718 13.9 (1,1,-1)
34.89 2.5718 27.9 (1,-1,1)
34.89 2.5718 13.9 (1,1,1)
45.53 1.9921 26.4 (2,0,-1)
45.53 1.9921 79.3 (2,1,0)
45.53 1.9921 26.4 (2,0,1)
45.53 1.9921 26.4 (1,0,2)
50.17 1.8185 10.0 (2,1,-1)
50.17 1.8185 15.1 (2,-1,-1)
50.17 1.8185 10.0 (2,-1,1)
50.17 1.8185 20.1 (2,1,1)
50.17 1.8185 5.0 (1,1,2)
66.36 1.4086 12.7 (3,1,0)
66.36 1.4086 8.5 (3,0,1)
66.36 1.4086 4.2 (1,0,3)
70.06 1.3431 7.1 (3,1,-1)
70.06 1.3431 8.8 (3,1,1)
70.06 1.3431 3.5 (1,-1,3)
70.06 1.3431 1.8 (1,1,3)
73.67 1.2859 6.0 (2,2,-2)
73.67 1.2859 11.9 (2,-2,2)
73.67 1.2859 6.0 (2,2,2)
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Energy Properties

Formation Energy/atom
0.26180
eV/atom
Energy/atom
-2.12491
eV/atom
Energy above Hull
0.2618
eV/atom
Uncorrected Energy
-1.6471
eV/atom
Volume/atom
22.10
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
0.0008
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
9.564
GPa
GVRH
-13.034
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-0.734
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
6.420
Lame λ
18.253
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.398
Family
Pure Metal
Matrix Element
Li · 1.000

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-604313
Reference Citation

The crystal structure and related material properties of Li were obtained from the Materials Project database (MP-ID: mp-604313, 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_Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45444100
_cell_length_b   4.45444100
_cell_length_c   4.45443900
_cell_angle_alpha   90.00002573
_cell_angle_beta   90.00002573
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li
_chemical_formula_sum   Li4
_cell_volume   88.38517741
_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
  Li  Li0  1  0.87456800  0.12543200  0.62543200  1.0
  Li  Li1  1  0.37456800  0.37456800  0.37456800  1.0
  Li  Li2  1  0.12543200  0.62543200  0.87456800  1.0
  Li  Li3  1  0.62543200  0.87456800  0.12543200  1.0
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