NaLa6OsI12

高熵材料 HEA

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

Materials Project API

Basic Information

Formula

NaLa6OsI12

MP-ID

mp-987731

Elements

Sites

Density

2.9040

g/cm³

Volume

1,469.26

Å³

Cell a

9.4663

Cell b

13.3873

Cell c

13.3873

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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)

Get direct link

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

Å³

c/a Ratio

1.4142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1984

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacefdr

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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

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

Get direct link