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HEAS Data Platform · Materials Science Database

Ca(ClO3)2

Elasticity Data ELA

MP-ID: mp-768870 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca(ClO3)2
MP-ID
mp-768870
Elements
3
Sites
36
Density
2.6710
g/cm³
Volume
514.71
ų
Cell a
10.4167
Å
Cell b
6.9766
Å
Cell c
8.6450
Å
α Angle
55.01
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
Yes
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
15.13 5.8569 22.5 (1,0,1)
15.71 5.6405 23.8 (1,1,1)
17.70 5.0109 2.6 (1,1,0)
21.17 4.1959 1.5 (2,0,1)
21.60 4.1142 21.8 (2,1,1)
22.30 3.9870 2.0 (1,1,2)
23.10 3.8497 25.6 (2,1,0)
25.15 3.5413 30.8 (0,0,2)
26.45 3.3692 55.8 (1,1,-1)
26.57 3.3546 94.0 (0,2,2)
26.59 3.3528 68.3 (1,0,2)
26.83 3.3231 44.0 (2,1,2)
27.94 3.1931 2.2 (1,2,2)
28.63 3.1177 43.5 (3,0,1)
30.11 2.9676 100.0 (3,1,0)
31.30 2.8578 11.1 (0,2,0)
31.32 2.8562 1.5 (2,2,1)
32.49 2.7560 16.7 (1,2,0)
32.82 2.7292 45.4 (1,1,3)
33.11 2.7053 3.7 (3,1,2)
34.44 2.6042 4.2 (4,0,0)
35.84 2.5054 1.8 (2,2,0)
36.13 2.4859 3.7 (3,1,-1)
36.23 2.4793 5.0 (3,0,2)
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Energy Properties

Formation Energy/atom
-1.19681
eV/atom
Energy/atom
-5.12908
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9340
eV/atom
Volume/atom
14.30
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
5.274
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
22.378
GPa
GVRH
13.661
GPa
Young's Modulus E
34.054
GPa
Poisson Ratio ν
0.246
Pugh Ratio K/G
1.638
Vickers Hardness Est.
2.182
GPa
Ductility
Ductile
Anisotropy
0.831
Lame λ
13.271
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8310
Homogeneous Poisson ν
0.2460
Debye Temperature
532.0
K
Sound Velocity
2,509.7
m/s
Homogeneity
0.2460

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-768870
Reference Citation

The crystal structure and related material properties of Ca(ClO3)2 were obtained from the Materials Project database (MP-ID: mp-768870, 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_Ca(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.41667511
_cell_length_b   6.97656009
_cell_length_c   8.64504461
_cell_angle_alpha   55.01071234
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(ClO3)2
_chemical_formula_sum   'Ca4 Cl8 O24'
_cell_volume   514.70579795
_cell_formula_units_Z   4
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  0.89565366  0.24708285  0.98735913  1.0
  Ca  Ca1  1  0.39565366  0.75291715  0.51264087  1.0
  Ca  Ca2  1  0.60434634  0.24708285  0.48735913  1.0
  Ca  Ca3  1  0.10434634  0.75291715  0.01264087  1.0
  Cl  Cl4  1  0.20267734  0.32853893  0.91452814  1.0
  Cl  Cl5  1  0.70267734  0.67146107  0.58547186  1.0
  Cl  Cl6  1  0.06543366  0.79454046  0.41447633  1.0
  Cl  Cl7  1  0.56543366  0.20545954  0.08552367  1.0
  Cl  Cl8  1  0.43456634  0.79454046  0.91447633  1.0
  Cl  Cl9  1  0.93456634  0.20545954  0.58552367  1.0
  Cl  Cl10  1  0.29732266  0.32853893  0.41452814  1.0
  Cl  Cl11  1  0.79732266  0.67146107  0.08547186  1.0
  O  O12  1  0.11749935  0.12796067  0.96599713  1.0
  O  O13  1  0.91985443  0.33355182  0.67571712  1.0
  O  O14  1  0.60784076  0.49958904  0.59799367  1.0
  O  O15  1  0.25034577  0.42899581  0.72225926  1.0
  O  O16  1  0.75034577  0.57100419  0.77774074  1.0
  O  O17  1  0.69070025  0.08632793  0.11306390  1.0
  O  O18  1  0.46886666  0.01675190  0.19278765  1.0
  O  O19  1  0.10784076  0.50041096  0.90200633  1.0
  O  O20  1  0.96886666  0.98324810  0.30721235  1.0
  O  O21  1  0.19070025  0.91367207  0.38693610  1.0
  O  O22  1  0.41985443  0.66644818  0.82428288  1.0
  O  O23  1  0.61749935  0.87203933  0.53400287  1.0
  O  O24  1  0.38250065  0.12796067  0.46599713  1.0
  O  O25  1  0.58014557  0.33355182  0.17571712  1.0
  O  O26  1  0.80929975  0.08632793  0.61306390  1.0
  O  O27  1  0.03113334  0.01675190  0.69278765  1.0
  O  O28  1  0.89215924  0.49958904  0.09799367  1.0
  O  O29  1  0.53113334  0.98324810  0.80721235  1.0
  O  O30  1  0.30929975  0.91367207  0.88693610  1.0
  O  O31  1  0.24965423  0.42899581  0.22225926  1.0
  O  O32  1  0.74965423  0.57100419  0.27774074  1.0
  O  O33  1  0.39215924  0.50041096  0.40200633  1.0
  O  O34  1  0.08014557  0.66644818  0.32428288  1.0
  O  O35  1  0.88250065  0.87203933  0.03400287  1.0
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