Sm(BeB14)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295244 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sm(BeB14)2

MP-ID

mp-3295244

Elements

Sites

Density

3.2043

g/cm³

Volume

244.13

Å³

Cell a

7.2055

Cell b

7.2055

Cell c

5.7230

α Angle

66.75

β Angle

66.75

γ Angle

92.16

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
13.74	6.4436	60.0	(1,0,0)
13.74	6.4436	60.0	(0,1,0)
17.08	5.1903	14.9	(1,-1,0)
17.70	5.0118	100.0	(1,0,1)
18.86	4.7055	36.0	(0,0,1)
18.93	4.6876	26.2	(1,1,1)
21.63	4.1094	31.3	(1,1,0)
25.55	3.4861	28.8	(1,-1,-1)
25.55	3.4861	28.8	(1,-1,1)
25.61	3.4788	45.4	(2,0,1)
27.69	3.2218	17.3	(2,0,0)
27.69	3.2218	17.3	(0,2,0)
27.98	3.1891	31.8	(2,-1,0)
28.03	3.1833	16.1	(1,0,-1)
28.13	3.1722	24.6	(2,1,1)
30.18	2.9611	27.8	(2,-1,1)
31.26	2.8615	12.0	(1,1,2)
33.84	2.6489	22.5	(2,1,0)
34.25	2.6183	7.7	(0,1,2)
34.25	2.6183	7.7	(1,0,2)
34.33	2.6121	18.0	(2,1,2)
34.56	2.5952	3.2	(2,-2,0)
35.83	2.5059	35.9	(2,0,2)
36.30	2.4750	8.2	(1,1,-1)

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Energy Properties

Formation Energy/atom

-0.14970

eV/atom

Energy/atom

-8.02411

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.0241

eV/atom

Volume/atom

7.88

Å³

c/a Ratio

0.7943

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.903

Element Family

Metalloid-Nonmetal

Solute Fraction

0.097

Interstitial Fraction

0.903

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.3795

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.1555

J/mol·K

Ω Parameter

1.4561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.400%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1878

smaller = more stable mixing

VEC

3.032

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.910

kJ/mol; negative = exothermic mixing

Entropy Norm

0.3455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295244

Reference Citation

The crystal structure and related material properties of Sm(BeB14)2 were obtained from the Materials Project database (MP-ID: mp-3295244, 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_Sm(BeB14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20548915
_cell_length_b   7.20548870
_cell_length_c   5.72303048
_cell_angle_alpha   66.74569319
_cell_angle_beta   66.74570792
_cell_angle_gamma   92.16263134
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(BeB14)2
_chemical_formula_sum   'Sm1 Be2 B28'
_cell_volume   244.13120276
_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  0.88555485  0.88555485  0.37001379  1.0
  Be  Be1  1  0.52228036  0.52228036  0.46164360  1.0
  Be  Be2  1  0.25153127  0.25153127  0.30027635  1.0
  B  B3  1  0.41730161  0.73276510  0.18240023  1.0
  B  B4  1  0.57684761  0.25415118  0.83824672  1.0
  B  B5  1  0.25415118  0.57684761  0.83824672  1.0
  B  B6  1  0.73276510  0.41730161  0.18240023  1.0
  B  B7  1  0.69344867  0.85996818  0.97977354  1.0
  B  B8  1  0.30221990  0.12845838  0.03988282  1.0
  B  B9  1  0.12845838  0.30221990  0.03988282  1.0
  B  B10  1  0.85996818  0.69344867  0.97977354  1.0
  B  B11  1  0.52789353  0.86873995  0.30952797  1.0
  B  B12  1  0.46673411  0.11793077  0.21986969  1.0
  B  B13  1  0.11793077  0.46673411  0.21986969  1.0
  B  B14  1  0.86873995  0.52789353  0.30952797  1.0
  B  B15  1  0.46000927  0.11648598  0.71695431  1.0
  B  B16  1  0.52833905  0.86636713  0.80564079  1.0
  B  B17  1  0.86636713  0.52833905  0.80564079  1.0
  B  B18  1  0.11648598  0.46000927  0.71695431  1.0
  B  B19  1  0.71829757  0.09902430  0.00729284  1.0
  B  B20  1  0.27652419  0.88895819  0.33617415  1.0
  B  B21  1  0.88895819  0.27652419  0.33617415  1.0
  B  B22  1  0.09902430  0.71829757  0.00729284  1.0
  B  B23  1  0.27571134  0.88951248  0.01332791  1.0
  B  B24  1  0.71582293  0.09760042  0.69040306  1.0
  B  B25  1  0.09760042  0.71582293  0.69040306  1.0
  B  B26  1  0.88951248  0.27571134  0.01332791  1.0
  B  B27  1  0.28352839  0.46623415  0.38917255  1.0
  B  B28  1  0.69675527  0.51500286  0.65536754  1.0
  B  B29  1  0.51500286  0.69675527  0.65536754  1.0
  B  B30  1  0.46623415  0.28352839  0.38917255  1.0

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