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Cs2SiP2

Elasticity Data ELA

MP-ID: mp-8932 · Space group: Ibam (#72)

Basic Information

Formula
Cs2SiP2
MP-ID
mp-8932
Elements
3
Sites
10
Density
3.5324
g/cm³
Volume
334.56
ų
Cell a
6.1989
Å
Cell b
7.5370
Å
Cell c
8.6651
Å
α Angle
115.78
°
β Angle
110.96
°
γ Angle
90.00
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.04 4.0329 23.9 (0,1,1)
22.04 4.0329 23.9 (0,1,-2)
22.34 3.9800 86.3 (1,-1,-1)
22.34 3.9800 28.8 (1,-1,1)
23.61 3.7685 12.7 (0,2,-1)
24.87 3.5803 38.3 (0,0,2)
26.73 3.3349 4.4 (0,2,0)
28.41 3.1417 100.0 (1,2,-1)
28.80 3.0995 46.2 (2,0,-1)
31.19 2.8673 48.9 (1,-1,2)
31.45 2.8444 4.9 (2,0,-2)
31.84 2.8108 9.3 (2,1,-2)
33.57 2.6696 19.1 (1,-2,-1)
33.57 2.6696 6.4 (1,-2,2)
34.56 2.5957 14.1 (0,2,1)
36.30 2.4746 5.1 (0,3,-1)
36.30 2.4746 5.1 (0,3,-2)
36.56 2.4575 4.8 (2,-1,-2)
36.56 2.4575 4.8 (2,1,0)
37.57 2.3938 16.3 (2,2,-2)
37.69 2.3869 7.4 (0,0,3)
38.41 2.3434 37.7 (2,0,-3)
40.58 2.2233 19.0 (0,3,0)
42.23 2.1402 30.0 (1,-2,-2)
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Energy Properties

Formation Energy/atom
-0.59661
eV/atom
Energy/atom
-15.99558
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.9956
eV/atom
Volume/atom
33.46
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.270
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
15.288
GPa
GVRH
8.595
GPa
Young's Modulus E
21.715
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.779
Vickers Hardness Est.
0.589
GPa
Ductility
Brittle
Anisotropy
3.940
Lame λ
9.558
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.9400
Homogeneous Poisson ν
0.2630
Debye Temperature
253.3
K
Sound Velocity
1,734.5
m/s
Homogeneity
0.2630

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8932
Reference Citation

The crystal structure and related material properties of Cs2SiP2 were obtained from the Materials Project database (MP-ID: mp-8932, 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_Cs2SiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19892461
_cell_length_b   7.53701268
_cell_length_c   8.66507158
_cell_angle_alpha   115.77941666
_cell_angle_beta   110.95877760
_cell_angle_gamma   89.99999807
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2SiP2
_chemical_formula_sum   'Cs4 Si2 P4'
_cell_volume   334.55622186
_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
  Cs  Cs0  1  0.14861126  0.98211566  0.29722252  1.0
  Cs  Cs1  1  0.85138874  0.01788434  0.70277748  1.0
  Cs  Cs2  1  0.35138874  0.68489414  0.70277748  1.0
  Cs  Cs3  1  0.64861126  0.31510586  0.29722252  1.0
  Si  Si4  1  0.75000000  0.50000000  0.00000000  1.0
  Si  Si5  1  0.25000000  0.50000000  0.00000000  1.0
  P  P6  1  0.58599155  0.73606915  0.17198409  1.0
  P  P7  1  0.91400845  0.56408706  0.82801591  1.0
  P  P8  1  0.08599155  0.43591294  0.17198409  1.0
  P  P9  1  0.41400845  0.26393085  0.82801591  1.0
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