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SrP2(H2O3)2

Elasticity Data ELA

MP-ID: mp-765294 · Space group: P-1 (#2)

Basic Information

Formula
SrP2(H2O3)2
MP-ID
mp-765294
Elements
4
Sites
26
Density
2.6042
g/cm³
Volume
318.30
ų
Cell a
5.8775
Å
Cell b
7.2476
Å
Cell c
8.2492
Å
α Angle
98.02
°
β Angle
104.28
°
γ Angle
106.40
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
11.36 7.7892 100.0 (0,0,1)
15.28 5.7983 17.0 (0,1,-1)
16.49 5.3766 1.0 (1,0,0)
16.98 5.2206 2.9 (1,0,-1)
21.88 4.0624 19.3 (1,-1,1)
22.75 3.9085 33.4 (1,0,1)
24.30 3.6635 2.1 (1,1,0)
26.06 3.4199 2.2 (1,-2,0)
26.22 3.3984 1.5 (0,2,-1)
26.31 3.3872 34.0 (0,2,0)
27.12 3.2884 43.2 (1,-1,-2)
27.43 3.2511 46.1 (1,1,-2)
28.12 3.1732 34.4 (1,-2,1)
28.88 3.0911 2.1 (1,-2,-1)
28.90 3.0894 2.0 (0,1,2)
30.16 2.9630 15.6 (1,1,1)
30.43 2.9374 5.4 (1,-1,2)
30.84 2.8992 1.0 (0,2,-2)
31.00 2.8849 9.2 (2,-1,-1)
31.07 2.8784 8.2 (0,2,1)
31.49 2.8408 1.9 (2,-1,0)
31.77 2.8162 12.6 (2,0,-1)
32.19 2.7811 19.2 (1,0,2)
33.50 2.6747 3.7 (1,0,-3)
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Energy Properties

Formation Energy/atom
-2.09751
eV/atom
Energy/atom
-6.38919
eV/atom
Energy above Hull
0.0050
eV/atom
Uncorrected Energy
-6.0721
eV/atom
Volume/atom
12.24
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
6.480
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
25.933
GPa
GVRH
16.320
GPa
Young's Modulus E
40.470
GPa
Poisson Ratio ν
0.240
Pugh Ratio K/G
1.589
Vickers Hardness Est.
2.959
GPa
Ductility
Ductile
Anisotropy
1.967
Lame λ
15.053
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.462
Element Family
Metalloid-Nonmetal
Solute Fraction
0.538
Interstitial Fraction
0.154

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.9670
Homogeneous Poisson ν
0.2400
Debye Temperature
570.5
K
Sound Velocity
2,775.9
m/s
Homogeneity
0.2400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-765294
Reference Citation

The crystal structure and related material properties of SrP2(H2O3)2 were obtained from the Materials Project database (MP-ID: mp-765294, 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_SrP2(H2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87750800
_cell_length_b   7.24755992
_cell_length_c   8.24920125
_cell_angle_alpha   98.02088914
_cell_angle_beta   104.28319549
_cell_angle_gamma   106.39942623
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrP2(H2O3)2
_chemical_formula_sum   'Sr2 P4 H8 O12'
_cell_volume   318.30205877
_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
  Sr  Sr0  1  0.33736600  0.71386400  0.54312200  1.0
  Sr  Sr1  1  0.66263400  0.28613600  0.45687800  1.0
  P  P2  1  0.04837400  0.26869500  0.17187300  1.0
  P  P3  1  0.32452600  0.24227400  0.71931900  1.0
  P  P4  1  0.67547400  0.75772600  0.28068100  1.0
  P  P5  1  0.95162600  0.73130500  0.82812700  1.0
  H  H6  1  0.05565200  0.94083400  0.29216300  1.0
  H  H7  1  0.22962000  0.95581700  0.05377700  1.0
  H  H8  1  0.15666600  0.39355500  0.07546000  1.0
  H  H9  1  0.40920900  0.28186600  0.90009200  1.0
  H  H10  1  0.59079100  0.71813400  0.09990800  1.0
  H  H11  1  0.84333400  0.60644500  0.92454000  1.0
  H  H12  1  0.77038000  0.04418300  0.94622300  1.0
  H  H13  1  0.94434800  0.05916600  0.70783700  1.0
  O  O14  1  0.22284500  0.85536800  0.95472900  1.0
  O  O15  1  0.02708200  0.18516400  0.67540500  1.0
  O  O16  1  0.01133700  0.38969200  0.32248300  1.0
  O  O17  1  0.42156700  0.42789600  0.65730700  1.0
  O  O18  1  0.20256500  0.13262000  0.21645800  1.0
  O  O19  1  0.59891600  0.92629500  0.35408600  1.0
  O  O20  1  0.40108400  0.07370500  0.64591400  1.0
  O  O21  1  0.79743500  0.86738000  0.78354200  1.0
  O  O22  1  0.57843300  0.57210400  0.34269300  1.0
  O  O23  1  0.98866300  0.61030800  0.67751700  1.0
  O  O24  1  0.97291800  0.81483600  0.32459500  1.0
  O  O25  1  0.77715500  0.14463200  0.04527100  1.0
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