Sm5MnPtO12

High-Entropy Materials HEA

MP-ID: mp-3296400 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Sm5MnPtO12

MP-ID

mp-3296400

Elements

Sites

Density

7.5565

g/cm³

Volume

262.34

Å³

Cell a

6.9398

Cell b

6.9398

Cell c

7.3892

α Angle

74.58

β Angle

74.58

γ Angle

50.47

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
12.53	7.0627	5.4	(0,0,1)
16.33	5.4273	6.2	(1,1,1)
16.71	5.3070	10.3	(1,0,0)
19.57	4.5353	12.1	(1,0,1)
22.08	4.0260	5.0	(1,1,-1)
22.22	4.0003	13.6	(1,0,-1)
25.22	3.5314	6.1	(0,0,2)
25.22	3.5307	6.8	(1,1,2)
26.79	3.3279	4.6	(1,2,1)
26.79	3.3279	4.6	(2,1,1)
26.90	3.3139	95.3	(2,1,0)
28.48	3.1339	100.0	(1,0,2)
28.71	3.1098	1.8	(2,2,1)
29.78	3.0001	17.9	(2,2,0)
30.21	2.9585	13.8	(1,-1,0)
32.22	2.7781	12.5	(1,0,-2)
32.23	2.7775	13.3	(2,1,2)
32.52	2.7533	5.0	(2,1,-1)
32.82	2.7288	9.5	(1,-1,-1)
32.82	2.7288	9.5	(1,-1,1)
33.00	2.7145	31.9	(1,1,-2)
33.01	2.7137	31.3	(2,2,2)
33.78	2.6535	21.3	(2,0,0)
34.53	2.5976	13.1	(2,0,1)

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Energy Properties

Formation Energy/atom

-2.97718

eV/atom

Energy/atom

-18.05645

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0565

eV/atom

Volume/atom

13.81

Å³

c/a Ratio

1.0648

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9515

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9107

J/mol·K

Ω Parameter

12.3630

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0200

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6864

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296400

Reference Citation

The crystal structure and related material properties of Sm5MnPtO12 were obtained from the Materials Project database (MP-ID: mp-3296400, 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_Sm5MnPtO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93981731
_cell_length_b   6.93981758
_cell_length_c   7.38921510
_cell_angle_alpha   74.57820356
_cell_angle_beta   74.57820610
_cell_angle_gamma   50.46679777
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm5MnPtO12
_chemical_formula_sum   'Sm5 Mn1 Pt1 O12'
_cell_volume   262.34087559
_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
  Sm  Sm0  1  0.29842791  0.30970459  0.35807612  1.0
  Sm  Sm1  1  0.69029541  0.70157209  0.64192388  1.0
  Sm  Sm2  1  0.69432471  0.69403739  0.16519635  1.0
  Sm  Sm3  1  0.30596261  0.30567529  0.83480365  1.0
  Sm  Sm4  1  0.00130507  0.99869493  0.50000000  1.0
  Mn  Mn5  1  0.24713571  0.75286429  0.00000000  1.0
  Pt  Pt6  1  0.75681716  0.24318284  0.00000000  1.0
  O  O7  1  0.09407960  0.59877719  0.57645061  1.0
  O  O8  1  0.01290131  0.98619543  0.17406682  1.0
  O  O9  1  0.40122281  0.90592040  0.42354939  1.0
  O  O10  1  0.49285440  0.50780202  0.17551929  1.0
  O  O11  1  0.10345429  0.58171659  0.07843578  1.0
  O  O12  1  0.90123777  0.40302898  0.42476445  1.0
  O  O13  1  0.01380457  0.98709869  0.82593318  1.0
  O  O14  1  0.59697102  0.09876123  0.57523555  1.0
  O  O15  1  0.49219798  0.50714560  0.82448071  1.0
  O  O16  1  0.57655159  0.09782732  0.08090329  1.0
  O  O17  1  0.41828341  0.89654571  0.92156422  1.0
  O  O18  1  0.90217268  0.42344841  0.91909671  1.0

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