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Ca2H6Ru

Elasticity Data ELA

MP-ID: mp-1079896 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca2H6Ru
MP-ID
mp-1079896
Elements
3
Sites
9
Density
3.3419
g/cm³
Volume
93.05
ų
Cell a
5.0865
Å
Cell b
5.0865
Å
Cell c
5.0865
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 12)
2θd (Å)Ihkl
21.40 4.1531 77.8 (1,1,1)
24.75 3.5967 1.6 (1,1,0)
35.29 2.5432 100.0 (2,1,1)
41.64 2.1689 38.9 (2,2,1)
50.77 1.7983 18.4 (2,2,0)
55.70 1.6503 16.1 (3,2,2)
63.34 1.4683 33.6 (3,3,2)
67.68 1.3844 12.0 (3,3,3)
74.64 1.2716 10.6 (4,2,2)
78.70 1.2159 11.6 (4,3,2)
85.35 1.1374 14.2 (4,3,1)
89.30 1.0970 4.3 (4,4,3)
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Energy Properties

Formation Energy/atom
-0.70986
eV/atom
Energy/atom
-7.40228
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.4023
eV/atom
Volume/atom
10.34
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.447
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
56.915
GPa
GVRH
41.307
GPa
Young's Modulus E
99.782
GPa
Poisson Ratio ν
0.208
Pugh Ratio K/G
1.378
Vickers Hardness Est.
9.121
GPa
Ductility
Ductile
Anisotropy
0.150
Lame λ
29.377
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1500
Homogeneous Poisson ν
0.2080
Debye Temperature
536.6
K
Sound Velocity
3,884.6
m/s
Homogeneity
0.2080

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079896
Reference Citation

The crystal structure and related material properties of Ca2H6Ru were obtained from the Materials Project database (MP-ID: mp-1079896, 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_Ca2H6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08648221
_cell_length_b   5.08648221
_cell_length_c   5.08648221
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2H6Ru
_chemical_formula_sum   'Ca2 H6 Ru1'
_cell_volume   93.05454517
_cell_formula_units_Z   1
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  0.75000000  0.75000000  0.75000000  1.0
  Ca  Ca1  1  0.25000000  0.25000000  0.25000000  1.0
  H  H2  1  0.76290069  0.76290069  0.23709931  1.0
  H  H3  1  0.23709931  0.76290069  0.23709931  1.0
  H  H4  1  0.76290069  0.23709931  0.23709931  1.0
  H  H5  1  0.23709931  0.23709931  0.76290069  1.0
  H  H6  1  0.76290069  0.23709931  0.76290069  1.0
  H  H7  1  0.23709931  0.76290069  0.76290069  1.0
  Ru  Ru8  1  0.00000000  -0.00000000  -0.00000000  1.0
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