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Ca2MgSi2O7

Elasticity Data ELA

MP-ID: mp-6094 · Space group: P-42_1m (#113)

Basic Information

Formula
Ca2MgSi2O7
MP-ID
mp-6094
Elements
4
Sites
24
Density
2.8653
g/cm³
Volume
315.99
ų
Cell a
7.9079
Å
Cell b
7.9079
Å
Cell c
5.0530
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-42_1m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
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
15.85 5.5917 7.7 (1,1,0)
17.55 5.0530 1.1 (0,0,1)
20.86 4.2580 8.3 (1,0,1)
22.49 3.9540 4.0 (2,0,0)
23.73 3.7491 10.4 (1,1,1)
25.18 3.5365 4.2 (2,1,0)
28.67 3.1139 24.2 (2,0,1)
30.86 2.8974 100.0 (2,1,1)
32.01 2.7959 4.5 (2,2,0)
35.53 2.5265 1.2 (0,0,2)
35.91 2.5007 15.9 (3,1,0)
36.74 2.4464 6.4 (2,2,1)
37.37 2.4067 5.7 (1,0,2)
38.52 2.3371 7.4 (3,0,1)
39.12 2.3024 2.9 (1,1,2)
40.24 2.2413 2.0 (3,1,1)
42.46 2.1290 1.1 (2,0,2)
44.05 2.0558 15.8 (2,1,2)
45.06 2.0119 2.5 (3,2,1)
45.90 1.9770 5.9 (4,0,0)
47.40 1.9180 7.8 (4,1,0)
48.57 1.8745 4.9 (2,2,2)
48.86 1.8639 11.7 (3,3,0)
50.93 1.7931 11.9 (4,1,1)
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Energy Properties

Formation Energy/atom
-3.37464
eV/atom
Energy/atom
-7.63531
eV/atom
Energy above Hull
0.0226
eV/atom
Uncorrected Energy
-7.2346
eV/atom
Volume/atom
13.17
ų
c/a Ratio
0.6390

Electronic Properties

Metallic
Non-metal
Band Gap
4.468
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
86.507
GPa
GVRH
35.750
GPa
Young's Modulus E
94.265
GPa
Poisson Ratio ν
0.318
Pugh Ratio K/G
2.420
Vickers Hardness Est.
2.763
GPa
Ductility
Brittle
Anisotropy
0.851
Lame λ
62.674
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.167

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8510
Homogeneous Poisson ν
0.3180
Debye Temperature
594.6
K
Sound Velocity
3,954.8
m/s
Homogeneity
0.3180

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6094
Reference Citation

The crystal structure and related material properties of Ca2MgSi2O7 were obtained from the Materials Project database (MP-ID: mp-6094, 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_Ca2MgSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90789600
_cell_length_b   7.90789600
_cell_length_c   5.05302400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgSi2O7
_chemical_formula_sum   'Ca4 Mg2 Si4 O14'
_cell_volume   315.98994198
_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  0.16994600  0.33005400  0.49728100  1.0
  Ca  Ca1  1  0.33005400  0.83005400  0.50271900  1.0
  Ca  Ca2  1  0.66994600  0.16994600  0.50271900  1.0
  Ca  Ca3  1  0.83005400  0.66994600  0.49728100  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si6  1  0.64086900  0.85913100  0.06927700  1.0
  Si  Si7  1  0.14086900  0.64086900  0.93072300  1.0
  Si  Si8  1  0.35913100  0.14086900  0.06927700  1.0
  Si  Si9  1  0.85913100  0.35913100  0.93072300  1.0
  O  O10  1  0.68484400  0.41799100  0.78090300  1.0
  O  O11  1  0.31515600  0.58200900  0.78090300  1.0
  O  O12  1  0.41799100  0.31515600  0.21909700  1.0
  O  O13  1  0.58200900  0.68484400  0.21909700  1.0
  O  O14  1  0.91799100  0.18484400  0.78090300  1.0
  O  O15  1  0.81515600  0.91799100  0.21909700  1.0
  O  O16  1  0.18484400  0.08200900  0.21909700  1.0
  O  O17  1  0.08200900  0.81515600  0.78090300  1.0
  O  O18  1  0.85725700  0.35725700  0.25053700  1.0
  O  O19  1  0.64274300  0.85725700  0.74946300  1.0
  O  O20  1  0.00000000  0.50000000  0.81350800  1.0
  O  O21  1  0.50000000  0.00000000  0.18649200  1.0
  O  O22  1  0.14274300  0.64274300  0.25053700  1.0
  O  O23  1  0.35725700  0.14274300  0.74946300  1.0
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