Pr11Sm(Si7Br3)2

High-Entropy Materials HEA

MP-ID: mp-3293492 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pr11Sm(Si7Br3)2

MP-ID

mp-3293492

Elements

Sites

Density

5.3146

g/cm³

Volume

803.92

Å³

Cell a

4.1092

Cell b

11.7355

Cell c

16.6707

α Angle

89.84

β Angle

90.00

γ Angle

90.00

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
9.20	9.6090	3.6	(0,1,1)
9.23	9.5833	2.4	(0,1,-1)
15.10	5.8677	3.6	(0,2,0)
17.64	5.0278	2.6	(0,1,3)
17.68	5.0168	2.5	(0,1,-3)
18.47	4.8045	1.1	(0,2,2)
21.32	4.1677	11.2	(0,0,4)
22.28	3.9898	10.4	(1,0,1)
22.62	3.9309	28.1	(0,1,4)
22.66	3.9238	26.7	(0,1,-4)
22.73	3.9118	25.1	(0,3,0)
22.93	3.8783	76.8	(1,1,0)
23.34	3.8108	1.6	(0,3,1)
23.37	3.8060	1.6	(0,3,-1)
23.55	3.7782	9.0	(1,1,1)
23.56	3.7767	8.1	(1,1,-1)
25.32	3.5176	6.1	(1,1,2)
25.34	3.5151	6.1	(1,1,-2)
26.19	3.4024	18.2	(0,2,4)
26.26	3.3932	18.2	(0,2,-4)
26.48	3.3659	10.6	(1,2,0)
27.02	3.3004	6.9	(1,2,1)
27.03	3.2983	7.7	(1,2,-1)
27.80	3.2096	4.9	(0,1,5)

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Energy Properties

Formation Energy/atom

-1.14977

eV/atom

Energy/atom

-18.51110

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5111

eV/atom

Volume/atom

25.12

Å³

c/a Ratio

4.0569

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

Si · 0.438

Element Family

Metalloid-Nonmetal

Solute Fraction

0.563

Interstitial Fraction

0.438

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1509

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5687

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6506

smaller = more stable mixing

VEC

3.906

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8302

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293492

Reference Citation

The crystal structure and related material properties of Pr11Sm(Si7Br3)2 were obtained from the Materials Project database (MP-ID: mp-3293492, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Pr11Sm(Si7Br3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10922238
_cell_length_b   11.73549001
_cell_length_c   16.67064929
_cell_angle_alpha   89.83685649
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr11Sm(Si7Br3)2
_chemical_formula_sum   'Pr11 Sm1 Si14 Br6'
_cell_volume   803.91776858
_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
  Pr  Pr0  1  0.50000000  0.34244112  0.50183095  1.0
  Pr  Pr1  1  0.00000000  0.65655724  0.99912209  1.0
  Pr  Pr2  1  0.00000000  0.64284175  0.74387505  1.0
  Pr  Pr3  1  0.50000000  0.35680544  0.24352956  1.0
  Pr  Pr4  1  0.00000000  0.64234561  0.25640849  1.0
  Pr  Pr5  1  0.50000000  0.06591613  0.87935943  1.0
  Pr  Pr6  1  0.00000000  0.93609826  0.61987582  1.0
  Pr  Pr7  1  0.50000000  0.06473766  0.11863617  1.0
  Pr  Pr8  1  0.00000000  0.93459342  0.38067539  1.0
  Pr  Pr9  1  0.50000000  0.35765745  0.99924843  1.0
  Pr  Pr10  1  0.00000000  0.64136494  0.50118653  1.0
  Sm  Sm11  1  0.50000000  0.35976543  0.75781681  1.0
  Si  Si12  1  0.00000000  0.15246010  0.99884089  1.0
  Si  Si13  1  0.50000000  0.84793172  0.50061634  1.0
  Si  Si14  1  0.50000000  0.56547769  0.87522194  1.0
  Si  Si15  1  0.00000000  0.43165719  0.62665194  1.0
  Si  Si16  1  0.50000000  0.56589384  0.12352341  1.0
  Si  Si17  1  0.00000000  0.43325198  0.37692563  1.0
  Si  Si18  1  0.00000000  0.25491429  0.87260696  1.0
  Si  Si19  1  0.50000000  0.74602227  0.62570905  1.0
  Si  Si20  1  0.00000000  0.25365793  0.12455597  1.0
  Si  Si21  1  0.50000000  0.74531326  0.37535723  1.0
  Si  Si22  1  0.00000000  0.45790193  0.87482895  1.0
  Si  Si23  1  0.50000000  0.54044872  0.62559388  1.0
  Si  Si24  1  0.50000000  0.54130485  0.37636073  1.0
  Si  Si25  1  0.00000000  0.45786689  0.12369737  1.0
  Br  Br26  1  0.50000000  0.11296795  0.69217537  1.0
  Br  Br27  1  0.00000000  0.89297765  0.80724494  1.0
  Br  Br28  1  0.00000000  0.13893039  0.49968656  1.0
  Br  Br29  1  0.50000000  0.86085693  0.99945143  1.0
  Br  Br30  1  0.50000000  0.10697352  0.30710005  1.0
  Br  Br31  1  0.00000000  0.89206744  0.19228168  1.0

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