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Li3Cd

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-975904 · Space group: I4/mmm (#139)

Basic Information

Formula
Li3Cd
MP-ID
mp-975904
Elements
2
Sites
4
Density
3.0518
g/cm³
Volume
72.50
ų
Cell a
4.9843
Å
Cell b
4.9843
Å
Cell c
4.9843
Å
α Angle
129.17
°
β Angle
129.17
°
γ Angle
74.73
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
22.44 3.9614 28.3 (1,1,-1)
23.64 3.7642 100.0 (1,0,-1)
29.53 3.0250 28.6 (1,-1,0)
37.41 2.4042 42.4 (2,0,-1)
40.13 2.2472 24.6 (2,1,-2)
42.25 2.1390 14.9 (1,-1,1)
45.81 1.9807 5.9 (2,2,-2)
48.36 1.8821 14.1 (2,0,-2)
48.98 1.8597 27.1 (2,-1,-1)
55.45 1.6571 9.2 (2,2,-3)
59.68 1.5493 14.5 (3,0,-2)
61.29 1.5125 4.8 (2,-2,0)
62.51 1.4859 6.3 (3,2,-3)
64.07 1.4533 8.3 (3,1,-3)
66.13 1.4130 5.3 (3,-1,-1)
66.64 1.4034 5.1 (2,-1,-2)
69.48 1.3528 4.5 (2,-2,1)
71.44 1.3205 1.0 (3,3,-3)
74.05 1.2802 10.6 (3,-1,-2)
75.82 1.2548 3.5 (3,0,-3)
78.36 1.2203 6.5 (4,1,-3)
79.14 1.2102 4.4 (3,3,-4)
79.78 1.2021 4.3 (4,0,-2)
82.14 1.1734 5.8 (3,-2,-1)
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Energy Properties

Formation Energy/atom
-0.18138
eV/atom
Energy/atom
-6.99766
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9977
eV/atom
Volume/atom
18.12
ų
c/a Ratio
1.0000

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
22.645
GPa
GVRH
8.360
GPa
Young's Modulus E
22.332
GPa
Poisson Ratio ν
0.336
Pugh Ratio K/G
2.709
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
10.085
Lame λ
17.072
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 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
0.641
Family
Binary Alloy
Matrix Element
Li · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
10.0850
Homogeneous Poisson ν
0.3360
Debye Temperature
210.5
K
Sound Velocity
1,857.3
m/s
Homogeneity
0.3360

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-975904
Reference Citation

The crystal structure and related material properties of Li3Cd were obtained from the Materials Project database (MP-ID: mp-975904, 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_Li3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98425675
_cell_length_b   4.98425675
_cell_length_c   4.98425675
_cell_angle_alpha   129.17360909
_cell_angle_beta   129.17360909
_cell_angle_gamma   74.73138938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cd
_chemical_formula_sum   'Li3 Cd1'
_cell_volume   72.49557818
_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
  Li  Li0  1  0.75000000  0.25000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.75000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd3  1  0.00000000  -0.00000000  0.00000000  1.0
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