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Ca9Dy(Si3H)2

High-Entropy Materials HEA

MP-ID: mp-3296561 · Space group: Cm (#8)

Basic Information

Formula
Ca9Dy(Si3H)2
MP-ID
mp-3296561
Elements
4
Sites
18
Density
2.7441
g/cm³
Volume
419.79
ų
Cell a
9.0184
Å
Cell b
9.0184
Å
Cell c
9.0132
Å
α Angle
129.99
°
β Angle
129.99
°
γ Angle
73.50
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
12.25 7.2260 38.2 (1,1,-1)
13.13 6.7430 31.3 (0,1,-1)
13.13 6.7430 31.3 (1,0,-1)
13.13 6.7407 64.3 (1,0,0)
16.43 5.3960 23.1 (1,-1,0)
16.47 5.3831 17.9 (0,0,1)
20.54 4.3236 20.9 (2,0,-1)
20.57 4.3181 10.1 (1,1,-2)
20.58 4.3157 14.3 (1,1,0)
21.82 4.0729 18.9 (2,1,-2)
21.83 4.0714 20.3 (2,1,-1)
23.34 3.8110 9.1 (1,-1,1)
23.34 3.8110 9.1 (1,-1,-1)
24.64 3.6130 9.8 (2,2,-2)
26.44 3.3715 6.1 (2,0,-2)
26.45 3.3703 40.8 (2,0,0)
26.85 3.3208 12.5 (2,-1,-1)
26.85 3.3205 30.9 (2,-1,0)
26.89 3.3150 25.8 (1,0,-2)
26.90 3.3142 28.6 (1,0,1)
29.76 3.0022 43.8 (3,1,-2)
29.77 3.0007 1.1 (2,2,-3)
29.79 2.9991 10.8 (2,2,-1)
32.15 2.7846 100.0 (3,0,-2)
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Energy Properties

Formation Energy/atom
-0.62371
eV/atom
Energy/atom
-9.22811
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2281
eV/atom
Volume/atom
23.32
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.9999
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002380
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1175
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2908
J/mol·K
Ω Parameter
0.3386
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.938%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4839
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.333
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8061
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296561
Reference Citation

The crystal structure and related material properties of Ca9Dy(Si3H)2 were obtained from the Materials Project database (MP-ID: mp-3296561, 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_Ca9Dy(Si3H)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01840278
_cell_length_b   9.01840283
_cell_length_c   9.01319334
_cell_angle_alpha   129.98924738
_cell_angle_beta   129.98924628
_cell_angle_gamma   73.50162401
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca9Dy(Si3H)2
_chemical_formula_sum   'Ca9 Dy1 Si6 H2'
_cell_volume   419.79148248
_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  0.49642822  0.50324215  0.00021215  1.0
  Ca  Ca1  1  0.00324215  0.99642822  0.00021215  1.0
  Ca  Ca2  1  0.18061428  0.68061428  0.15952218  1.0
  Ca  Ca3  1  0.01812104  0.18185965  0.49905925  1.0
  Ca  Ca4  1  0.68185965  0.51812104  0.49905925  1.0
  Ca  Ca5  1  0.48090175  0.98090175  0.16781408  1.0
  Ca  Ca6  1  0.81550544  0.31550544  0.83567203  1.0
  Ca  Ca7  1  0.98046716  0.81639256  0.49846908  1.0
  Ca  Ca8  1  0.31639256  0.48046716  0.49846908  1.0
  Dy  Dy9  1  0.52468468  0.02468468  0.83913382  1.0
  Si  Si10  1  0.25786219  0.24318471  0.99442650  1.0
  Si  Si11  1  0.74318471  0.75786219  0.99442650  1.0
  Si  Si12  1  0.88214324  0.38214324  0.26697321  1.0
  Si  Si13  1  0.10746766  0.60746766  0.71592745  1.0
  Si  Si14  1  0.38832627  0.11167335  0.50785828  1.0
  Si  Si15  1  0.61167335  0.88832627  0.50785828  1.0
  H  H16  1  0.26057608  0.76057608  0.51104777  1.0
  H  H17  1  0.75054956  0.25054956  0.50385994  1.0
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