LaSm(NiO3)2

High-Entropy Materials HEA

MP-ID: mp-1076325 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

LaSm(NiO3)2

MP-ID

mp-1076325

Elements

Sites

Density

7.4528

g/cm³

Volume

447.98

Å³

Cell a

7.6511

Cell b

7.6511

Cell c

7.6525

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 22)

2θ	d (Å)	I	hkl
23.25	3.8263	5.8	(0,0,2)
23.25	3.8256	11.6	(2,0,0)
33.11	2.7053	100.0	(2,0,2)
33.12	2.7051	50.0	(2,2,0)
40.85	2.2088	24.2	(2,2,2)
47.53	1.9131	15.7	(0,0,4)
47.54	1.9128	31.4	(4,0,0)
53.56	1.7111	3.0	(2,0,4)
53.56	1.7109	3.0	(4,0,2)
53.57	1.7108	3.0	(4,2,0)
59.15	1.5620	19.0	(2,2,4)
59.16	1.5618	38.0	(4,2,2)
69.49	1.3527	18.3	(4,0,4)
69.50	1.3525	9.2	(4,4,0)
74.39	1.2753	2.6	(4,2,4)
74.39	1.2752	1.3	(4,4,2)
79.16	1.2100	8.1	(2,0,6)
79.17	1.2098	8.1	(6,0,2)
79.18	1.2098	8.1	(6,2,0)
83.87	1.1536	2.6	(2,2,6)
83.88	1.1535	5.2	(6,2,2)
88.54	1.1044	9.5	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.38133

eV/atom

Energy/atom

-7.47159

eV/atom

Energy above Hull

0.0813

eV/atom

Uncorrected Energy

-6.5512

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9987

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017860

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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

2.3850

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.581%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9709

smaller = more stable mixing

VEC

5.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzsmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076325

Reference Citation

The crystal structure and related material properties of LaSm(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-1076325, 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…

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Raw CIF Data

# generated using pymatgen
data_LaSm(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65112800
_cell_length_b   7.65112800
_cell_length_c   7.65253800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSm(NiO3)2
_chemical_formula_sum   'La4 Sm4 Ni8 O24'
_cell_volume   447.97773540
_cell_formula_units_Z   4
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  0.50000000  0.00000000  0.00000000  1.0
  La  La1  1  0.50000000  0.50000000  0.00000000  1.0
  La  La2  1  0.00000000  0.50000000  0.00000000  1.0
  La  La3  1  0.00000000  0.00000000  0.50000000  1.0
  Sm  Sm4  1  0.00000000  0.00000000  0.00000000  1.0
  Sm  Sm5  1  0.50000000  0.00000000  0.50000000  1.0
  Sm  Sm6  1  0.50000000  0.50000000  0.50000000  1.0
  Sm  Sm7  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni8  1  0.24999600  0.75000400  0.74897000  1.0
  Ni  Ni9  1  0.24999600  0.24999600  0.74897000  1.0
  Ni  Ni10  1  0.75000400  0.75000400  0.74897000  1.0
  Ni  Ni11  1  0.75000400  0.24999600  0.74897000  1.0
  Ni  Ni12  1  0.24999600  0.75000400  0.25103000  1.0
  Ni  Ni13  1  0.24999600  0.24999600  0.25103000  1.0
  Ni  Ni14  1  0.75000400  0.75000400  0.25103000  1.0
  Ni  Ni15  1  0.75000400  0.24999600  0.25103000  1.0
  O  O16  1  0.24757600  0.75242400  0.00000000  1.0
  O  O17  1  0.24757600  0.24757600  0.00000000  1.0
  O  O18  1  0.75242400  0.75242400  0.00000000  1.0
  O  O19  1  0.75242400  0.24757600  0.00000000  1.0
  O  O20  1  0.25197300  0.74802700  0.50000000  1.0
  O  O21  1  0.25197300  0.25197300  0.50000000  1.0
  O  O22  1  0.74802700  0.74802700  0.50000000  1.0
  O  O23  1  0.74802700  0.25197300  0.50000000  1.0
  O  O24  1  0.50000000  0.74999000  0.74437300  1.0
  O  O25  1  0.50000000  0.25001000  0.74437300  1.0
  O  O26  1  0.00000000  0.74982500  0.74867800  1.0
  O  O27  1  0.00000000  0.25017500  0.74867800  1.0
  O  O28  1  0.50000000  0.74999000  0.25562700  1.0
  O  O29  1  0.50000000  0.25001000  0.25562700  1.0
  O  O30  1  0.00000000  0.74982500  0.25132200  1.0
  O  O31  1  0.00000000  0.25017500  0.25132200  1.0
  O  O32  1  0.25017500  0.00000000  0.74867800  1.0
  O  O33  1  0.25001000  0.50000000  0.74437300  1.0
  O  O34  1  0.74982500  0.00000000  0.74867800  1.0
  O  O35  1  0.74999000  0.50000000  0.74437300  1.0
  O  O36  1  0.25017500  0.00000000  0.25132200  1.0
  O  O37  1  0.25001000  0.50000000  0.25562700  1.0
  O  O38  1  0.74982500  0.00000000  0.25132200  1.0
  O  O39  1  0.74999000  0.50000000  0.25562700  1.0

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