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CaNd3(BeSi3)2

High-Entropy Materials HEA

MP-ID: mp-3246153 · Space group: Fmm2 (#42)

Basic Information

Formula
CaNd3(BeSi3)2
MP-ID
mp-3246153
Elements
4
Sites
12
Density
4.6649
g/cm³
Volume
234.70
ų
Cell a
8.1028
Å
Cell b
7.9104
Å
Cell c
5.8656
Å
α Angle
70.27
°
β Angle
66.77
°
γ Angle
42.95
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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 24)
2θd (Å)Ihkl
12.93 6.8493 6.6 (1,1,0)
16.50 5.3737 23.7 (1,0,0)
20.51 4.3293 27.1 (1,0,1)
22.47 3.9575 6.0 (0,1,1)
24.32 3.6595 6.5 (2,1,1)
24.75 3.5976 5.3 (2,1,0)
24.75 3.5976 5.3 (2,2,1)
26.00 3.4267 57.2 (1,0,-1)
26.02 3.4247 28.6 (2,2,0)
33.35 2.6869 33.3 (2,0,0)
33.35 2.6869 100.0 (0,2,0)
33.36 2.6859 33.3 (3,2,1)
33.36 2.6859 33.3 (1,2,-1)
33.70 2.6599 4.3 (2,0,1)
36.19 2.4820 4.1 (1,-1,-1)
36.21 2.4805 3.0 (2,2,-1)
38.62 2.3315 2.8 (3,2,2)
39.47 2.2831 1.4 (3,3,0)
40.59 2.2224 1.1 (3,1,0)
40.59 2.2224 3.4 (1,1,-2)
40.85 2.2089 2.2 (1,0,-2)
41.73 2.1646 23.9 (2,0,2)
45.86 1.9788 17.9 (0,2,2)
45.89 1.9776 18.0 (3,2,-1)
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Energy Properties

Formation Energy/atom
-0.66869
eV/atom
Energy/atom
-13.71959
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.7196
eV/atom
Volume/atom
19.56
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1988
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9672
J/mol·K
Ω Parameter
0.4960
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.484%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3573
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.556
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8648
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3246153
Reference Citation

The crystal structure and related material properties of CaNd3(BeSi3)2 were obtained from the Materials Project database (MP-ID: mp-3246153, 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_CaNd3(BeSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.10280358
_cell_length_b   7.91043236
_cell_length_c   5.86554918
_cell_angle_alpha   70.27218405
_cell_angle_beta   66.77437913
_cell_angle_gamma   42.95345089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd3(BeSi3)2
_chemical_formula_sum   'Ca1 Nd3 Be2 Si6'
_cell_volume   234.70130973
_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  0.24574967  0.75425033  0.24574967  1.0
  Nd  Nd1  1  0.75015309  0.74984691  0.75015309  1.0
  Nd  Nd2  1  0.75437079  0.24562921  0.75437079  1.0
  Nd  Nd3  1  0.25015309  0.24984691  0.25015309  1.0
  Be  Be4  1  0.66595506  0.66696355  0.33303645  1.0
  Be  Be5  1  0.33303645  0.33404494  0.66595506  1.0
  Si  Si6  1  0.82449886  0.34675359  0.17374775  1.0
  Si  Si7  1  0.65324641  0.17550114  0.34500020  1.0
  Si  Si8  1  0.17374775  0.65499980  0.82449886  1.0
  Si  Si9  1  0.34500020  0.82625225  0.65324641  1.0
  Si  Si10  1  0.17351475  0.16942513  0.83057487  1.0
  Si  Si11  1  0.83057487  0.82648525  0.17351475  1.0
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