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HEAS Data Platform · Materials Science Database

Cr3Si5

Traditional Materials TRA

MP-ID: mp-1105936 · Space group: I4/mcm (#140)

Basic Information

Formula
Cr3Si5
MP-ID
mp-1105936
Elements
2
Sites
16
Density
4.8632
g/cm³
Volume
202.42
ų
Cell a
4.7097
Å
Cell b
6.9660
Å
Cell c
6.9660
Å
α Angle
83.44
°
β Angle
70.24
°
γ Angle
70.24
°
Space Group
I4/mcm
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
13.51 6.5559 2.7 (0,1,0)
27.20 3.2779 8.8 (0,2,0)
28.68 3.1121 23.8 (1,2,1)
30.49 2.9319 24.9 (0,2,1)
38.22 2.3549 16.6 (2,1,1)
38.85 2.3179 12.0 (0,2,2)
39.95 2.2569 10.8 (1,3,1)
40.71 2.2162 4.2 (2,2,1)
41.31 2.1853 10.7 (0,3,0)
43.09 2.0995 62.6 (2,2,2)
43.66 2.0732 50.1 (0,3,1)
44.66 2.0292 100.0 (1,3,2)
47.54 1.9125 25.2 (2,3,1)
53.08 1.7254 5.0 (1,3,3)
55.64 1.6519 6.2 (2,3,3)
56.12 1.6390 3.0 (0,4,0)
56.95 1.6170 18.2 (1,4,2)
57.54 1.6018 17.5 (2,4,1)
58.00 1.5900 10.8 (0,4,1)
59.85 1.5452 2.9 (0,3,3)
63.35 1.4682 1.8 (3,3,2)
63.46 1.4659 1.3 (0,4,2)
64.78 1.4392 1.4 (2,4,3)
69.93 1.3452 4.0 (2,5,1)
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Energy Properties

Formation Energy/atom
0.28363
eV/atom
Energy/atom
-10.85247
eV/atom
Energy above Hull
0.5292
eV/atom
Uncorrected Energy
-6.8506
eV/atom
Volume/atom
12.65
ų
c/a Ratio
1.4791

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.2912
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.026140
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.479
Family
Binary Alloy
Matrix Element
Si · 0.625

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105936
Reference Citation

The crystal structure and related material properties of Cr3Si5 were obtained from the Materials Project database (MP-ID: mp-1105936, 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_Cr3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70970400
_cell_length_b   6.96598733
_cell_length_c   6.96598733
_cell_angle_alpha   83.43802852
_cell_angle_beta   70.24188615
_cell_angle_gamma   70.24188615
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Si5
_chemical_formula_sum   'Cr6 Si10'
_cell_volume   202.42143656
_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
  Cr  Cr0  1  0.67276600  0.15446900  0.50000000  1.0
  Cr  Cr1  1  0.32723400  0.84553100  0.50000000  1.0
  Cr  Cr2  1  0.82723400  0.50000000  0.84553100  1.0
  Cr  Cr3  1  0.17276600  0.50000000  0.15446900  1.0
  Cr  Cr4  1  0.25000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.75000000  0.00000000  0.00000000  1.0
  Si  Si6  1  0.23474700  0.69550400  0.83500300  1.0
  Si  Si7  1  0.76525300  0.30449600  0.16499700  1.0
  Si  Si8  1  0.26525300  0.16499700  0.30449600  1.0
  Si  Si9  1  0.73474700  0.83500300  0.69550400  1.0
  Si  Si10  1  0.06974900  0.16499700  0.69550400  1.0
  Si  Si11  1  0.93025100  0.83500300  0.30449600  1.0
  Si  Si12  1  0.56974900  0.69550400  0.16499700  1.0
  Si  Si13  1  0.43025100  0.30449600  0.83500300  1.0
  Si  Si14  1  0.75000000  0.50000000  0.50000000  1.0
  Si  Si15  1  0.25000000  0.50000000  0.50000000  1.0
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