Sm2Th(BN2)2

High-Entropy Materials HEA

MP-ID: mp-3247889 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sm2Th(BN2)2

MP-ID

mp-3247889

Elements

Sites

Density

8.6661

g/cm³

Volume

116.96

Å³

Cell a

6.4585

Cell b

6.4585

Cell c

6.4585

α Angle

148.70

β Angle

122.23

γ Angle

67.18

Space Group

Immm

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
16.42	5.3977	24.5	(1,0,0)
26.90	3.3148	37.1	(0,1,0)
28.61	3.1198	52.1	(1,-1,1)
28.71	3.1095	100.0	(2,1,-1)
29.36	3.0421	1.1	(1,-1,0)
29.36	3.0421	1.1	(0,0,1)
33.31	2.6900	12.1	(2,2,-2)
33.85	2.6481	35.5	(0,2,-1)
33.85	2.6481	70.9	(1,1,0)
33.85	2.6481	35.5	(1,1,-2)
39.67	2.2718	39.5	(1,-2,1)
39.67	2.2718	13.2	(0,1,-2)
44.36	2.0421	1.4	(2,-1,1)
44.36	2.0421	1.4	(1,-2,2)
44.47	2.0373	18.9	(3,1,-1)
44.54	2.0344	1.1	(3,2,-2)
44.98	2.0152	3.3	(1,3,-2)
44.99	2.0152	3.3	(3,1,-2)
49.80	1.8309	16.1	(2,3,-2)
49.80	1.8309	16.1	(3,2,-3)
50.74	1.7992	24.1	(3,0,0)
50.92	1.7933	5.5	(3,3,-3)
52.53	1.7421	15.5	(1,-1,-1)
54.11	1.6949	26.0	(1,-3,2)

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Energy Properties

Formation Energy/atom

-1.59667

eV/atom

Energy/atom

-22.05765

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0577

eV/atom

Volume/atom

13.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.7609

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8031

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247889

Reference Citation

The crystal structure and related material properties of Sm2Th(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3247889, 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_Sm2Th(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45852724
_cell_length_b   6.45852790
_cell_length_c   6.45852675
_cell_angle_alpha   148.70268456
_cell_angle_beta   122.23004400
_cell_angle_gamma   67.18212796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Th(BN2)2
_chemical_formula_sum   'Sm2 Th1 B2 N4'
_cell_volume   116.96223791
_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  0.69913369  0.19913369  0.50000000  1.0
  Sm  Sm1  1  0.30086631  0.80086631  0.50000000  1.0
  Th  Th2  1  0.00000000  0.00000000  0.00000000  1.0
  B  B3  1  0.36093151  0.50000000  0.86093151  1.0
  B  B4  1  0.63906849  0.50000000  0.13906849  1.0
  N  N5  1  0.35747434  0.61886570  0.73860864  1.0
  N  N6  1  0.88025506  0.61886570  0.26139136  1.0
  N  N7  1  0.11974494  0.38113430  0.73860864  1.0
  N  N8  1  0.64252566  0.38113430  0.26139136  1.0

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