La7SmNi6(AgO12)2

High-Entropy Materials HEA

MP-ID: mp-1076723 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

La7SmNi6(AgO12)2

MP-ID

mp-1076723

Elements

Sites

Density

7.2058

g/cm³

Volume

478.08

Å³

Cell a

7.7922

Cell b

7.7922

Cell c

7.8736

α Angle

90.00

β Angle

90.00

γ Angle

90.11

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
22.59	3.9368	2.8	(0,0,2)
22.82	3.8961	5.3	(2,0,0)
25.35	3.5138	1.5	(1,0,2)
32.33	2.7692	100.0	(2,0,2)
32.47	2.7577	24.6	(2,-2,0)
32.53	2.7523	24.5	(2,2,0)
34.53	2.5974	1.0	(3,0,0)
39.91	2.2587	8.3	(2,-2,2)
39.97	2.2557	8.3	(2,2,2)
46.11	1.9684	15.9	(0,0,4)
46.62	1.9481	30.1	(4,0,0)
52.05	1.7569	1.5	(2,0,4)
52.40	1.7460	1.4	(4,0,2)
57.53	1.6021	9.6	(2,-2,4)
57.57	1.6011	9.6	(2,2,4)
57.83	1.5944	18.4	(4,-2,2)
57.92	1.5923	18.4	(4,2,2)
67.67	1.3846	18.1	(4,0,4)
67.99	1.3788	4.3	(4,-4,0)
68.14	1.3761	4.3	(4,4,0)
76.62	1.2436	8.3	(2,0,6)
77.38	1.2333	7.7	(6,0,2)
77.42	1.2328	3.8	(6,-2,0)
77.52	1.2313	3.8	(6,2,0)

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Energy Properties

Formation Energy/atom

-2.25252

eV/atom

Energy/atom

-7.21223

eV/atom

Energy above Hull

0.1322

eV/atom

Uncorrected Energy

-6.4189

eV/atom

Volume/atom

11.95

Å³

c/a Ratio

1.0105

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.6660

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

1.1381

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4621

J/mol·K

Ω Parameter

1.4167

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.584%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9785

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.982

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7071

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076723

Reference Citation

The crystal structure and related material properties of La7SmNi6(AgO12)2 were obtained from the Materials Project database (MP-ID: mp-1076723, 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_La7SmNi6(AgO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79221796
_cell_length_b   7.79221796
_cell_length_c   7.87363400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.11264848
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7SmNi6(AgO12)2
_chemical_formula_sum   'La7 Sm1 Ni6 Ag2 O24'
_cell_volume   478.07558801
_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
  La  La0  1  0.74347900  0.25652100  0.50000000  1.0
  La  La1  1  0.25703000  0.25713100  0.50000000  1.0
  La  La2  1  0.74286900  0.74297000  0.50000000  1.0
  La  La3  1  0.25700000  0.74300000  0.50000000  1.0
  La  La4  1  0.25704100  0.25656000  0.00000000  1.0
  La  La5  1  0.74344000  0.74295900  0.00000000  1.0
  La  La6  1  0.25710400  0.74289600  0.00000000  1.0
  Sm  Sm7  1  0.74065400  0.25934600  0.00000000  1.0
  Ni  Ni8  1  0.50065600  0.00042400  0.24940500  1.0
  Ni  Ni9  1  0.99957600  0.49934400  0.24940500  1.0
  Ni  Ni10  1  0.50039400  0.49960600  0.24966600  1.0
  Ni  Ni11  1  0.50065600  0.00042400  0.75059500  1.0
  Ni  Ni12  1  0.99957600  0.49934400  0.75059500  1.0
  Ni  Ni13  1  0.50039400  0.49960600  0.75033400  1.0
  Ag  Ag14  1  0.99989300  0.00010700  0.24971200  1.0
  Ag  Ag15  1  0.99989300  0.00010700  0.75028800  1.0
  O  O16  1  0.00001600  0.99998400  0.50000000  1.0
  O  O17  1  0.50043900  0.00044000  0.50000000  1.0
  O  O18  1  0.99956000  0.49956100  0.50000000  1.0
  O  O19  1  0.50023900  0.49976100  0.50000000  1.0
  O  O20  1  0.99685200  0.00314800  0.00000000  1.0
  O  O21  1  0.50207400  0.00238700  0.00000000  1.0
  O  O22  1  0.99761300  0.49792600  0.00000000  1.0
  O  O23  1  0.50330900  0.49669100  0.00000000  1.0
  O  O24  1  0.99718900  0.26202200  0.24729300  1.0
  O  O25  1  0.50256300  0.24051800  0.24721500  1.0
  O  O26  1  0.99976400  0.73754200  0.24967600  1.0
  O  O27  1  0.50028800  0.75960000  0.24971700  1.0
  O  O28  1  0.99718900  0.26202200  0.75270700  1.0
  O  O29  1  0.50256300  0.24051800  0.75278500  1.0
  O  O30  1  0.99976400  0.73754200  0.75032400  1.0
  O  O31  1  0.50028800  0.75960000  0.75028300  1.0
  O  O32  1  0.73797800  0.00281100  0.24729300  1.0
  O  O33  1  0.26245800  0.00023600  0.24967600  1.0
  O  O34  1  0.75948200  0.49743700  0.24721500  1.0
  O  O35  1  0.24040000  0.49971200  0.24971700  1.0
  O  O36  1  0.73797800  0.00281100  0.75270700  1.0
  O  O37  1  0.26245800  0.00023600  0.75032400  1.0
  O  O38  1  0.75948200  0.49743700  0.75278500  1.0
  O  O39  1  0.24040000  0.49971200  0.75028300  1.0

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