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Ca3Sm5(IO6)4

High-Entropy Materials HEA

MP-ID: mp-3291862 · Space group: P1 (#1)

Basic Information

Formula
Ca3Sm5(IO6)4
MP-ID
mp-3291862
Elements
4
Sites
36
Density
6.0990
g/cm³
Volume
480.18
ų
Cell a
5.5121
Å
Cell b
7.7649
Å
Cell c
11.5337
Å
α Angle
76.58
°
β Angle
90.16
°
γ Angle
90.16
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
7.88 11.2188 9.8 (0,0,1)
11.72 7.5529 5.2 (0,1,0)
12.52 7.0716 3.9 (0,1,1)
15.59 5.6840 3.0 (0,1,-1)
15.80 5.6094 40.3 (0,0,2)
16.08 5.5121 3.6 (1,0,0)
17.37 5.1061 20.8 (0,1,2)
17.91 4.9515 1.1 (1,0,-1)
17.95 4.9429 5.0 (1,0,1)
19.92 4.4573 1.0 (1,-1,0)
19.96 4.4477 10.4 (1,1,0)
20.39 4.3548 6.0 (1,-1,-1)
20.46 4.3400 2.2 (1,1,1)
21.82 4.0735 16.1 (0,1,-2)
22.46 3.9582 5.7 (1,-1,1)
22.48 3.9558 6.3 (1,1,-1)
22.59 3.9359 7.5 (1,0,-2)
22.64 3.9273 1.6 (1,0,2)
23.04 3.8602 1.2 (0,2,1)
23.56 3.7765 4.1 (0,2,0)
23.71 3.7524 1.0 (1,-1,-2)
23.79 3.7396 1.4 (0,0,3)
23.98 3.7112 2.1 (0,1,3)
25.19 3.5358 31.6 (0,2,2)
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Energy Properties

Formation Energy/atom
-2.15361
eV/atom
Energy/atom
-13.58014
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.5801
eV/atom
Volume/atom
13.34
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
0.9887
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002060
μB/ų

Elastic Properties

Elastic data not available

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9957
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2782
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.328%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9555
smaller = more stable mixing
VEC
4.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7182
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291862
Reference Citation

The crystal structure and related material properties of Ca3Sm5(IO6)4 were obtained from the Materials Project database (MP-ID: mp-3291862, 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_Ca3Sm5(IO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51209628
_cell_length_b   7.76494048
_cell_length_c   11.53372570
_cell_angle_alpha   76.58072560
_cell_angle_beta   90.15905771
_cell_angle_gamma   90.16362227
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Sm5(IO6)4
_chemical_formula_sum   'Ca3 Sm5 I4 O24'
_cell_volume   480.17518310
_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  0.19105870  0.78823334  0.57897280  1.0
  Ca  Ca1  1  0.81039648  0.77763150  0.07727751  1.0
  Ca  Ca2  1  0.19481655  0.22467556  0.91751596  1.0
  Sm  Sm3  1  0.75154454  0.00741760  0.75369097  1.0
  Sm  Sm4  1  0.25268697  0.99514857  0.24578892  1.0
  Sm  Sm5  1  0.68668897  0.50201145  0.75108988  1.0
  Sm  Sm6  1  0.31008585  0.49941337  0.24665085  1.0
  Sm  Sm7  1  0.81410387  0.21214320  0.42710494  1.0
  I  I8  1  0.26373585  0.73511600  0.88542970  1.0
  I  I9  1  0.73945451  0.72929238  0.38213684  1.0
  I  I10  1  0.26276472  0.27454678  0.61640740  1.0
  I  I11  1  0.73830880  0.26516740  0.11552981  1.0
  O  O12  1  0.08700306  0.94362444  0.88910175  1.0
  O  O13  1  0.53760807  0.83856348  0.93470581  1.0
  O  O14  1  0.91961985  0.94099485  0.38165296  1.0
  O  O15  1  0.43492775  0.80327192  0.73514866  1.0
  O  O16  1  0.46839331  0.83756712  0.43012838  1.0
  O  O17  1  0.98730093  0.69927203  0.79042201  1.0
  O  O18  1  0.55625116  0.78769490  0.23289961  1.0
  O  O19  1  0.85032179  0.64461649  0.53616610  1.0
  O  O20  1  0.37644018  0.51052124  0.88721562  1.0
  O  O21  1  0.01125414  0.69955264  0.28297050  1.0
  O  O22  1  0.37427206  0.50353580  0.60920449  1.0
  O  O23  1  0.84615519  0.35263360  0.96280720  1.0
  O  O24  1  0.16276368  0.64922929  0.04358884  1.0
  O  O25  1  0.63181070  0.50130885  0.38392507  1.0
  O  O26  1  0.97221404  0.29476738  0.72874531  1.0
  O  O27  1  0.63099513  0.48928316  0.11786475  1.0
  O  O28  1  0.16806030  0.35322748  0.44752042  1.0
  O  O29  1  0.46771008  0.22108600  0.76972892  1.0
  O  O30  1  0.00984845  0.29369963  0.21897213  1.0
  O  O31  1  0.53066987  0.14981804  0.56907878  1.0
  O  O32  1  0.55656859  0.20088155  0.26813694  1.0
  O  O33  1  0.02934656  0.05574914  0.59901506  1.0
  O  O34  1  0.46038404  0.16262622  0.06923581  1.0
  O  O35  1  0.91443221  0.05567860  0.11417029  1.0
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