Sm7BeI12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297001 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Sm7BeI12

MP-ID

mp-3297001

Elements

Sites

Density

5.5639

g/cm³

Volume

771.30

Å³

Cell a

9.7975

Cell b

9.7975

Cell c

9.7975

α Angle

107.54

β Angle

107.54

γ Angle

107.54

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
10.50	8.4272	3.4	(1,0,0)
11.20	7.9033	14.1	(1,0,-1)
15.37	5.7648	6.8	(1,1,-1)
17.81	4.9805	1.2	(1,1,0)
19.06	4.6575	6.2	(2,0,-1)
19.45	4.5630	2.2	(2,-1,-1)
21.08	4.2136	1.6	(2,0,0)
22.50	3.9517	2.8	(2,0,-2)
23.93	3.7182	4.1	(2,1,-1)
24.89	3.5778	13.1	(2,1,-2)
24.98	3.5646	2.3	(1,1,1)
27.45	3.2494	12.4	(2,1,0)
28.84	3.0956	100.0	(3,0,-1)
29.65	3.0132	4.3	(2,0,-3)
29.65	3.0132	2.1	(3,0,-2)
29.91	2.9872	2.8	(3,-1,-2)
31.03	2.8824	3.3	(2,2,-2)
33.08	2.7079	5.4	(3,1,-2)
33.80	2.6523	6.8	(3,-2,-2)
34.17	2.6239	4.1	(2,1,1)
35.71	2.5145	6.8	(3,1,-3)
36.88	2.4369	1.6	(4,-1,-1)
38.66	2.3287	1.4	(4,0,-2)
41.18	2.1920	36.0	(4,-1,-3)

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Energy Properties

Formation Energy/atom

-1.39381

eV/atom

Energy/atom

-26.75245

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.7525

eV/atom

Volume/atom

38.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9807

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 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

0.8237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8484

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.084%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7104

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.546

Family

I-rich Multi-Component

Matrix Element

I · 0.600

Related Tasks

Related computation task IDs (1)

aaahfpft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3297001

Reference Citation

The crystal structure and related material properties of Sm7BeI12 were obtained from the Materials Project database (MP-ID: mp-3297001, 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_Sm7BeI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.79745745
_cell_length_b   9.79745812
_cell_length_c   9.79745848
_cell_angle_alpha   107.54414163
_cell_angle_beta   107.54414372
_cell_angle_gamma   107.54414378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm7BeI12
_chemical_formula_sum   'Sm7 Be1 I12'
_cell_volume   771.30276678
_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  0.10063573  0.03000784  0.30495856  1.0
  Sm  Sm1  1  0.30495856  0.10063573  0.03000784  1.0
  Sm  Sm2  1  0.03000784  0.30495856  0.10063573  1.0
  Sm  Sm3  1  0.89936427  0.96999216  0.69504144  1.0
  Sm  Sm4  1  0.69504144  0.89936427  0.96999216  1.0
  Sm  Sm5  1  0.96999216  0.69504144  0.89936427  1.0
  Sm  Sm6  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.07635687  0.68320368  0.23087602  1.0
  I  I9  1  0.23087602  0.07635687  0.68320368  1.0
  I  I10  1  0.68320368  0.23087602  0.07635687  1.0
  I  I11  1  0.92364313  0.31679632  0.76912398  1.0
  I  I12  1  0.76912398  0.92364313  0.31679632  1.0
  I  I13  1  0.31679632  0.76912398  0.92364313  1.0
  I  I14  1  0.47160108  0.15526012  0.38998315  1.0
  I  I15  1  0.38998315  0.47160108  0.15526012  1.0
  I  I16  1  0.15526012  0.38998315  0.47160108  1.0
  I  I17  1  0.52839892  0.84473988  0.61001685  1.0
  I  I18  1  0.61001685  0.52839892  0.84473988  1.0
  I  I19  1  0.84473988  0.61001685  0.52839892  1.0

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