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NaLa6OsI12

High-Entropy Materials HEA

MP-ID: mp-987731 · Space group: P-1 (#2)

Basic Information

Formula
NaLa6OsI12
MP-ID
mp-987731
Elements
4
Sites
20
Density
2.9040
g/cm³
Volume
1,469.26
ų
Cell a
9.4663
Å
Cell b
13.3873
Å
Cell c
13.3873
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
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
7.63 11.5938 59.3 (0,0,0,1)
9.34 9.4663 14.2 (1,0,-1,0)
12.07 7.3326 14.6 (1,0,-1,1)
13.23 6.6937 4.7 (0,1,-1,-2)
15.28 5.7969 4.1 (0,0,0,2)
16.22 5.4654 23.6 (1,-1,0,2)
17.94 4.9436 20.4 (1,0,-1,2)
20.27 4.3820 100.0 (0,1,-1,-3)
22.36 3.9766 10.2 (1,2,-3,1)
22.36 3.9766 4.8 (1,3,-4,-2)
23.01 3.8646 15.4 (0,0,0,3)
24.28 3.6663 3.0 (2,0,-2,2)
24.89 3.5779 58.9 (1,0,-1,3)
26.63 3.3468 2.1 (0,2,-2,-4)
27.74 3.2155 52.5 (0,1,-1,-4)
28.28 3.1554 2.5 (1,-2,1,4)
29.33 3.0447 79.4 (1,1,-2,-4)
29.85 2.9935 2.7 (2,0,-2,3)
31.34 2.8542 31.7 (3,1,-4,-2)
32.30 2.7714 9.4 (1,0,-1,4)
32.77 2.7327 2.2 (2,-2,0,4)
32.77 2.7327 24.7 (2,4,-6,-2)
33.70 2.6598 16.5 (2,1,-3,-4)
35.04 2.5606 33.6 (3,2,-5,1)
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Energy Properties

Formation Energy/atom
-0.47397
eV/atom
Energy/atom
-3.49763
eV/atom
Energy above Hull
1.1214
eV/atom
Uncorrected Energy
-3.2702
eV/atom
Volume/atom
73.46
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.1984
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.001500
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9673
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0418
J/mol·K
Ω Parameter
2.7805
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.331%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7462
smaller = more stable mixing
VEC
4.350
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.238
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6977
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-987731
Reference Citation

The crystal structure and related material properties of NaLa6OsI12 were obtained from the Materials Project database (MP-ID: mp-987731, 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_NaLa6OsI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.46627500
_cell_length_b   13.38733400
_cell_length_c   13.38733458
_cell_angle_alpha   119.99999857
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLa6OsI12
_chemical_formula_sum   'Na1 La6 Os1 I12'
_cell_volume   1469.25768473
_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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  La  La1  1  0.46745100  0.60457300  0.79496200  1.0
  La  La2  1  0.60457300  0.19038900  0.72293900  1.0
  La  La3  1  0.19038900  0.53254900  0.92797600  1.0
  La  La4  1  0.39542700  0.80961100  0.27706100  1.0
  La  La5  1  0.53254900  0.39542700  0.20503800  1.0
  La  La6  1  0.80961100  0.46745100  0.07202400  1.0
  Os  Os7  1  0.50000000  0.50000000  0.00000000  1.0
  I  I8  1  0.11980500  0.65174300  0.69226900  1.0
  I  I9  1  0.95947400  0.11980500  0.77154800  1.0
  I  I10  1  0.72748900  0.81564600  0.39095900  1.0
  I  I11  1  0.65174300  0.04052600  0.92072100  1.0
  I  I12  1  0.04052600  0.88019500  0.22845200  1.0
  I  I13  1  0.18435400  0.42468700  0.15217600  1.0
  I  I14  1  0.88019500  0.34825700  0.30773100  1.0
  I  I15  1  0.27251100  0.18435400  0.60904100  1.0
  I  I16  1  0.34825700  0.95947400  0.07927900  1.0
  I  I17  1  0.42468700  0.72748900  0.54313500  1.0
  I  I18  1  0.81564600  0.57531300  0.84782400  1.0
  I  I19  1  0.57531300  0.27251100  0.45686500  1.0
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