SmEr4Mn2O12

High-Entropy Materials HEA

MP-ID: mp-3292602 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

SmEr4Mn2O12

MP-ID

mp-3292602

Elements

Sites

Density

7.8803

g/cm³

Volume

236.27

Å³

Cell a

6.7195

Cell b

6.7195

Cell c

7.1629

α Angle

74.63

β Angle

74.63

γ Angle

49.81

Space Group

C2/m

Point Group

2/m

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
15.20	5.8286	18.4	(1,1,0)
17.42	5.0911	3.4	(1,0,0)
20.36	4.3613	2.3	(1,0,1)
20.36	4.3613	2.3	(0,1,1)
23.06	3.8573	7.1	(1,0,-1)
27.76	3.2140	3.1	(2,1,1)
27.76	3.2140	3.1	(1,2,1)
27.85	3.2034	97.0	(2,1,0)
29.52	3.0263	100.0	(1,0,2)
30.68	2.9143	8.4	(2,2,0)
31.62	2.8297	25.6	(1,-1,0)
33.34	2.6874	12.7	(1,0,-2)
33.38	2.6843	6.6	(2,1,2)
33.38	2.6843	6.6	(1,2,2)
33.62	2.6658	3.0	(2,1,-1)
34.01	2.6357	23.3	(1,1,-2)
34.07	2.6313	22.8	(2,2,2)
34.29	2.6153	7.7	(1,-1,1)
35.26	2.5455	5.8	(2,0,0)
35.26	2.5455	5.8	(0,2,0)
36.04	2.4922	4.4	(2,0,1)
39.30	2.2925	1.2	(2,0,-1)
39.30	2.2925	1.2	(0,2,-1)
41.21	2.1904	2.2	(1,0,3)

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Energy Properties

Formation Energy/atom

-3.29546

eV/atom

Energy/atom

-17.32029

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3203

eV/atom

Volume/atom

12.44

Å³

c/a Ratio

1.0660

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021160

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

1.0102

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3989

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.585%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0273

smaller = more stable mixing

VEC

6.105

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7287

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292602

Reference Citation

The crystal structure and related material properties of SmEr4Mn2O12 were obtained from the Materials Project database (MP-ID: mp-3292602, 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_SmEr4Mn2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71951613
_cell_length_b   6.71951478
_cell_length_c   7.16287291
_cell_angle_alpha   74.63016579
_cell_angle_beta   74.63016630
_cell_angle_gamma   49.80926478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmEr4Mn2O12
_chemical_formula_sum   'Sm1 Er4 Mn2 O12'
_cell_volume   236.27455442
_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  0.00000000  0.00000000  0.50000000  1.0
  Er  Er1  1  0.30577286  0.30577286  0.35753421  1.0
  Er  Er2  1  0.69422714  0.69422714  0.64246579  1.0
  Er  Er3  1  0.69356573  0.69356573  0.16521086  1.0
  Er  Er4  1  0.30643427  0.30643427  0.83478914  1.0
  Mn  Mn5  1  0.75477411  0.24522589  0.00000000  1.0
  Mn  Mn6  1  0.24522589  0.75477411  1.00000000  1.0
  O  O7  1  0.09559204  0.58844850  0.58001659  1.0
  O  O8  1  0.99912242  0.99912241  0.17353255  1.0
  O  O9  1  0.41155150  0.90440796  0.41998341  1.0
  O  O10  1  0.50028111  0.50028111  0.18108963  1.0
  O  O11  1  0.10166602  0.58004650  0.07798353  1.0
  O  O12  1  0.90440796  0.41155150  0.41998341  1.0
  O  O13  1  0.00087758  0.00087759  0.82646745  1.0
  O  O14  1  0.58844850  0.09559104  0.58001659  1.0
  O  O15  1  0.49971889  0.49971889  0.81891037  1.0
  O  O16  1  0.58004650  0.10166602  0.07798353  1.0
  O  O17  1  0.41995350  0.89833398  0.92201647  1.0
  O  O18  1  0.89833398  0.41995350  0.92201647  1.0

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