SmEu2BeO5

高熵材料 HEA

MP-ID: mp-3295206 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

SmEu2BeO5

MP-ID

mp-3295206

Elements

Sites

Density

8.1767

g/cm³

Volume

441.33

Å³

Cell a

6.4905

Cell b

7.1876

Cell c

9.4604

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
18.42	4.8171	7.5	(1,1,0)
22.50	3.9513	6.3	(0,1,2)
23.27	3.8227	8.6	(1,0,2)
24.77	3.5938	8.6	(0,2,0)
26.41	3.3751	17.9	(1,1,2)
27.48	3.2452	21.5	(2,0,0)
29.09	3.0697	48.6	(2,0,1)
29.95	2.9836	84.2	(1,2,1)
31.26	2.8616	64.7	(0,2,2)
31.54	2.8364	100.0	(1,0,3)
31.70	2.8230	33.4	(2,1,1)
33.49	2.6760	1.0	(2,0,2)
33.98	2.6384	4.1	(1,1,3)
34.25	2.6184	17.6	(1,2,2)
35.81	2.5078	2.3	(2,1,2)
37.34	2.4086	4.0	(2,2,0)
38.57	2.3341	51.7	(2,2,1)
39.86	2.2616	2.0	(2,0,3)
40.12	2.2476	12.0	(1,3,0)
40.52	2.2265	23.3	(1,2,3)
40.60	2.2222	21.4	(1,0,4)
41.29	2.1868	12.0	(1,3,1)
41.88	2.1573	5.1	(2,1,3)
42.10	2.1463	22.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-3.35604

eV/atom

Energy/atom

-19.01997

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0200

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.4576

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

52.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.117820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.122%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0765

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295206

Reference Citation

The crystal structure and related material properties of SmEu2BeO5 were obtained from the Materials Project database (MP-ID: mp-3295206, 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_SmEu2BeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49047492
_cell_length_b   7.18758144
_cell_length_c   9.46035918
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmEu2BeO5
_chemical_formula_sum   'Sm4 Eu8 Be4 O20'
_cell_volume   441.33348531
_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
  Sm  Sm0  1  0.40340299  0.75000000  0.97668576  1.0
  Sm  Sm1  1  0.09659701  0.75000000  0.47668576  1.0
  Sm  Sm2  1  0.59659701  0.25000000  0.02331424  1.0
  Sm  Sm3  1  0.90340299  0.25000000  0.52331424  1.0
  Eu  Eu4  1  0.92102931  0.52255020  0.82595637  1.0
  Eu  Eu5  1  0.42102931  0.02255020  0.67404363  1.0
  Eu  Eu6  1  0.57897069  0.97744980  0.32595637  1.0
  Eu  Eu7  1  0.07897069  0.47744980  0.17404363  1.0
  Eu  Eu8  1  0.42102931  0.47744980  0.67404363  1.0
  Eu  Eu9  1  0.92102931  0.97744980  0.82595637  1.0
  Eu  Eu10  1  0.57897069  0.52255020  0.32595637  1.0
  Eu  Eu11  1  0.07897069  0.02255020  0.17404363  1.0
  Be  Be12  1  0.19180505  0.25000000  0.89915888  1.0
  Be  Be13  1  0.80819495  0.75000000  0.10084112  1.0
  Be  Be14  1  0.30819495  0.25000000  0.39915888  1.0
  Be  Be15  1  0.69180505  0.75000000  0.60084112  1.0
  O  O16  1  0.13297600  0.25000000  0.72520285  1.0
  O  O17  1  0.31068287  0.44189698  0.93144430  1.0
  O  O18  1  0.83548778  0.25000000  0.27747247  1.0
  O  O19  1  0.66451222  0.25000000  0.77747247  1.0
  O  O20  1  0.68931713  0.94189698  0.06855570  1.0
  O  O21  1  0.31068287  0.05810302  0.93144430  1.0
  O  O22  1  0.36702400  0.25000000  0.22520285  1.0
  O  O23  1  0.47772742  0.75000000  0.51013579  1.0
  O  O24  1  0.86702400  0.75000000  0.27479715  1.0
  O  O25  1  0.33548778  0.75000000  0.22252753  1.0
  O  O26  1  0.02227258  0.75000000  0.01013579  1.0
  O  O27  1  0.81068287  0.55810302  0.56855570  1.0
  O  O28  1  0.52227258  0.25000000  0.48986421  1.0
  O  O29  1  0.16451222  0.75000000  0.72252753  1.0
  O  O30  1  0.68931713  0.55810302  0.06855570  1.0
  O  O31  1  0.18931713  0.44189698  0.43144430  1.0
  O  O32  1  0.81068287  0.94189698  0.56855570  1.0
  O  O33  1  0.63297600  0.75000000  0.77479715  1.0
  O  O34  1  0.97772742  0.25000000  0.98986421  1.0
  O  O35  1  0.18931713  0.05810302  0.43144430  1.0

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