Sm2Eu3Mn2O12

高熵材料 HEA

MP-ID: mp-3294211 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sm2Eu3Mn2O12

MP-ID

mp-3294211

Elements

Sites

Density

6.9294

g/cm³

Volume

253.65

Å³

Cell a

6.8610

Cell b

6.8610

Cell c

7.3808

α Angle

74.66

β Angle

74.66

γ Angle

49.75

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
14.88	5.9538	10.1	(1,1,0)
17.07	5.1941	2.4	(1,0,0)
19.89	4.4636	6.7	(1,0,1)
22.51	3.9507	6.8	(1,0,-1)
25.23	3.5300	1.1	(0,0,2)
27.16	3.2838	7.8	(2,1,1)
27.27	3.2706	97.6	(2,1,0)
28.71	3.1092	100.0	(1,0,2)
30.02	2.9769	6.5	(2,2,0)
30.99	2.8861	23.7	(1,-1,0)
32.43	2.7608	10.6	(1,0,-2)
32.54	2.7513	9.9	(2,1,2)
32.83	2.7281	2.6	(2,1,-1)
33.06	2.7095	24.5	(1,1,-2)
33.23	2.6960	23.8	(2,2,2)
33.55	2.6715	7.6	(1,-1,1)
34.54	2.5970	9.0	(2,0,0)
35.27	2.5445	4.7	(2,0,1)
38.43	2.3427	2.0	(2,0,-1)
38.43	2.3427	2.0	(0,2,-1)
40.00	2.2541	3.6	(1,0,3)
40.37	2.2343	5.4	(1,-1,2)
40.42	2.2318	2.8	(0,2,2)
40.42	2.2318	2.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.91105

eV/atom

Energy/atom

-17.44081

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4408

eV/atom

Volume/atom

13.35

Å³

c/a Ratio

1.0758

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.9977

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.090670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.697%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0412

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflcl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294211

Reference Citation

The crystal structure and related material properties of Sm2Eu3Mn2O12 were obtained from the Materials Project database (MP-ID: mp-3294211, 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_Sm2Eu3Mn2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86098513
_cell_length_b   6.86098508
_cell_length_c   7.38080122
_cell_angle_alpha   74.65719871
_cell_angle_beta   74.65719975
_cell_angle_gamma   49.75091685
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Eu3Mn2O12
_chemical_formula_sum   'Sm2 Eu3 Mn2 O12'
_cell_volume   253.65026463
_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  0.69376579  0.69376579  0.16046184  1.0
  Sm  Sm1  1  0.30623421  0.30623421  0.83953816  1.0
  Eu  Eu2  1  0.31150927  0.31150927  0.35225789  1.0
  Eu  Eu3  1  0.68849073  0.68849073  0.64774211  1.0
  Eu  Eu4  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn5  1  0.75693570  0.24306430  1.00000000  1.0
  Mn  Mn6  1  0.24306430  0.75693570  0.00000000  1.0
  O  O7  1  0.09458942  0.60054947  0.57476994  1.0
  O  O8  1  0.00145759  0.00145759  0.16978826  1.0
  O  O9  1  0.39945053  0.90541058  0.42523006  1.0
  O  O10  1  0.50194865  0.50194865  0.17127567  1.0
  O  O11  1  0.10125262  0.58325441  0.08100948  1.0
  O  O12  1  0.90541058  0.39945053  0.42523006  1.0
  O  O13  1  0.99854241  0.99854241  0.83021174  1.0
  O  O14  1  0.60054947  0.09458842  0.57476994  1.0
  O  O15  1  0.49805135  0.49805135  0.82872433  1.0
  O  O16  1  0.58325441  0.10125262  0.08100948  1.0
  O  O17  1  0.41674559  0.89874738  0.91899052  1.0
  O  O18  1  0.89874738  0.41674559  0.91899052  1.0

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