La5Mg2Os3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296098 · Space group: I2_13 (#199)

Materials Project API

Basic Information

Formula

La5Mg2Os3

MP-ID

mp-3296098

Elements

Sites

Density

8.5351

g/cm³

Volume

511.22

Å³

Cell a

8.7246

Cell b

8.7246

Cell c

8.7246

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
12.43	7.1236	6.8	(1,0,0)
17.61	5.0371	6.0	(1,1,-1)
21.61	4.1128	41.3	(2,0,-1)
25.00	3.5618	26.8	(2,0,0)
28.01	3.1858	27.1	(2,1,-1)
30.74	2.9082	22.8	(3,-1,-1)
33.28	2.6925	39.1	(1,0,-3)
33.28	2.6925	100.0	(3,-1,-2)
35.65	2.5186	3.3	(2,2,-2)
37.89	2.3745	4.5	(0,3,0)
37.89	2.3745	6.2	(3,-2,-2)
40.03	2.2527	51.1	(3,-1,1)
40.03	2.2527	11.1	(3,-3,1)
42.07	2.1478	12.8	(4,-1,-1)
44.03	2.0564	8.8	(2,0,-4)
44.03	2.0564	1.8	(4,0,-2)
45.93	1.9757	19.5	(1,0,-4)
45.93	1.9757	13.5	(3,2,-3)
49.56	1.8393	17.4	(2,-1,-4)
49.56	1.8393	21.5	(4,1,-3)
53.00	1.7277	3.6	(1,4,-1)
53.00	1.7277	3.2	(5,-1,-2)
54.66	1.6790	4.0	(3,1,1)
56.29	1.6343	15.5	(2,0,-5)

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Energy Properties

Formation Energy/atom

-0.20595

eV/atom

Energy/atom

-31.80777

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.8078

eV/atom

Volume/atom

25.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5605

J/mol·K

Ω Parameter

0.5345

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.563%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4832

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9372

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.512

Family

La-rich Multi-Component

Matrix Element

La · 0.500

Related Tasks

Related computation task IDs (1)

aaahfnxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296098

Reference Citation

The crystal structure and related material properties of La5Mg2Os3 were obtained from the Materials Project database (MP-ID: mp-3296098, 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

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Raw CIF Data

# generated using pymatgen
data_La5Mg2Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72454646
_cell_length_b   8.72454684
_cell_length_c   8.72454733
_cell_angle_alpha   109.47121949
_cell_angle_beta   109.47122036
_cell_angle_gamma   109.47122004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Mg2Os3
_chemical_formula_sum   'La10 Mg4 Os6'
_cell_volume   511.21873478
_cell_formula_units_Z   2
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
  La  La0  1  0.78957319  0.00000000  0.00000000  1.0
  La  La1  1  0.25000000  0.32117191  0.07117191  1.0
  La  La2  1  0.71042881  0.71042881  0.21042881  1.0
  La  La3  1  0.17882809  0.92882809  0.25000000  1.0
  La  La4  1  1.00000000  0.50000100  0.28957219  1.0
  La  La5  1  0.75000000  0.17882809  0.42882809  1.0
  La  La6  1  0.50000100  0.78957319  0.50000100  1.0
  La  La7  1  0.92882809  0.75000000  0.67882809  1.0
  La  La8  1  0.32117191  0.57117191  0.75000000  1.0
  La  La9  1  0.57117191  0.25000000  0.82117091  1.0
  Mg  Mg10  1  0.40673120  0.00000000  0.00000000  1.0
  Mg  Mg11  1  0.50000000  0.40673120  0.50000000  1.0
  Mg  Mg12  1  0.09326880  0.09326880  0.59326880  1.0
  Mg  Mg13  1  1.00000000  0.50000000  0.90673120  1.0
  Os  Os14  1  0.37931965  0.75000000  0.12931965  1.0
  Os  Os15  1  0.62931965  0.37931965  0.25000000  1.0
  Os  Os16  1  0.12068035  0.25000000  0.37068035  1.0
  Os  Os17  1  0.25000000  0.87068035  0.62068135  1.0
  Os  Os18  1  0.87067935  0.12068035  0.75000000  1.0
  Os  Os19  1  0.75000000  0.62931965  0.87931965  1.0

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