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Ca5Si3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-793 · Space group: I4/mcm (#140)

Basic Information

Formula
Ca5Si3
MP-ID
mp-793
Elements
2
Sites
16
Density
2.1843
g/cm³
Volume
432.79
ų
Cell a
7.6538
Å
Cell b
7.6539
Å
Cell c
9.1581
Å
α Angle
114.70
°
β Angle
114.70
°
γ Angle
90.00
°
Space Group
I4/mcm
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
11.98 7.3878 74.3 (0,0,1)
16.38 5.4123 1.1 (1,-1,0)
16.38 5.4119 1.1 (1,1,-1)
20.34 4.3660 3.0 (1,-1,-1)
20.34 4.3660 3.0 (1,-1,1)
20.34 4.3659 3.0 (1,1,-2)
20.34 4.3657 3.0 (1,1,0)
23.24 3.8269 6.5 (0,2,-1)
23.24 3.8269 6.5 (2,0,-1)
24.09 3.6939 6.4 (0,0,2)
26.23 3.3981 10.5 (0,2,-2)
26.23 3.3981 10.5 (2,0,-2)
26.23 3.3981 10.4 (0,2,0)
26.23 3.3980 10.4 (2,0,0)
26.73 3.3347 8.4 (1,-2,1)
26.73 3.3347 8.4 (2,-1,-1)
26.73 3.3347 8.4 (1,-2,0)
26.73 3.3347 8.5 (2,-1,0)
26.73 3.3345 8.4 (1,2,-2)
26.73 3.3345 8.5 (2,1,-2)
26.74 3.3345 8.4 (1,2,-1)
26.74 3.3345 8.3 (2,1,-1)
29.27 3.0510 19.5 (1,-1,-2)
29.27 3.0510 19.4 (1,-1,2)
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Energy Properties

Formation Energy/atom
-0.55425
eV/atom
Energy/atom
-8.24334
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.2433
eV/atom
Volume/atom
27.05
ų
c/a Ratio
1.1965

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0004
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
40.597
GPa
GVRH
26.846
GPa
Young's Modulus E
65.992
GPa
Poisson Ratio ν
0.229
Pugh Ratio K/G
1.512
Vickers Hardness Est.
5.448
GPa
Ductility
Ductile
Anisotropy
0.513
Lame λ
22.700
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.375

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.679
Family
Binary Alloy
Matrix Element
Ca · 0.625

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5130
Homogeneous Poisson ν
0.2290
Debye Temperature
385.0
K
Sound Velocity
3,882.7
m/s
Homogeneity
0.2290

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-793
Reference Citation

The crystal structure and related material properties of Ca5Si3 were obtained from the Materials Project database (MP-ID: mp-793, 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_Ca5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65380066
_cell_length_b   7.65385975
_cell_length_c   9.15811823
_cell_angle_alpha   114.69969818
_cell_angle_beta   114.69983282
_cell_angle_gamma   90.00426324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Si3
_chemical_formula_sum   'Ca10 Si6'
_cell_volume   432.78526238
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.18040255  0.04155965  0.72197674  1.0
  Ca  Ca1  1  0.04161094  0.54160542  0.72195314  1.0
  Ca  Ca2  1  0.68031770  0.18032236  0.72208263  1.0
  Ca  Ca3  1  0.95838906  0.45839458  0.27804686  1.0
  Ca  Ca4  1  0.54168696  0.68039654  0.72209172  1.0
  Ca  Ca5  1  0.81959745  0.95844035  0.27802326  1.0
  Ca  Ca6  1  0.45831304  0.31960346  0.27790828  1.0
  Ca  Ca7  1  0.31968230  0.81967764  0.27791737  1.0
  Ca  Ca8  1  0.50000000  0.50000000  0.00000000  1.0
  Ca  Ca9  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si10  1  0.61226274  0.11226211  0.00025265  1.0
  Si  Si11  1  0.88798000  0.61219713  0.00017183  1.0
  Si  Si12  1  0.11202000  0.38780287  0.99982817  1.0
  Si  Si13  1  0.38773726  0.88773789  0.99974735  1.0
  Si  Si14  1  0.74982159  0.75003754  0.50000580  1.0
  Si  Si15  1  0.25017841  0.24996246  0.49999420  1.0
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