SrPr11(Si7Br3)2

高熵材料 HEA

MP-ID: mp-3293277 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

SrPr11(Si7Br3)2

MP-ID

mp-3293277

Elements

Sites

Density

5.1277

g/cm³

Volume

812.91

Å³

Cell a

4.1125

Cell b

11.7930

Cell c

16.7622

α Angle

90.53

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
5.27	16.7615	4.1	(0,0,1)
7.50	11.7925	2.9	(0,1,0)
9.13	9.6872	5.3	(0,1,-1)
10.56	8.3807	1.0	(0,0,2)
15.03	5.8962	3.2	(0,2,0)
17.50	5.0674	1.3	(0,1,-3)
17.63	5.0310	3.3	(0,1,3)
18.32	4.8436	2.5	(0,2,-2)
21.20	4.1904	14.4	(0,0,4)
22.26	3.9940	8.5	(1,0,1)
22.45	3.9602	26.9	(0,1,-4)
22.58	3.9369	25.4	(0,1,4)
22.62	3.9308	26.0	(0,3,0)
22.90	3.8831	75.3	(1,1,0)
23.19	3.8349	1.3	(0,3,-1)
23.29	3.8191	1.1	(0,3,1)
23.50	3.7855	6.6	(1,1,-1)
23.53	3.7804	8.1	(1,1,1)
25.25	3.5274	4.8	(1,1,-2)
25.31	3.5192	8.8	(1,1,2)
25.97	3.4308	16.9	(0,2,-4)
26.20	3.4007	19.0	(0,2,4)
26.42	3.3731	13.4	(1,2,0)
26.93	3.3102	6.1	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.14982

eV/atom

Energy/atom

-18.05530

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0553

eV/atom

Volume/atom

25.40

Å³

c/a Ratio

4.0759

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.438

Element Family

Metalloid-Nonmetal

Solute Fraction

0.563

Interstitial Fraction

0.438

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

23.787%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6584

smaller = more stable mixing

VEC

3.781

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)

aaahfjsn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293277

Reference Citation

The crystal structure and related material properties of SrPr11(Si7Br3)2 were obtained from the Materials Project database (MP-ID: mp-3293277, 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_SrPr11(Si7Br3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11248839
_cell_length_b   11.79297329
_cell_length_c   16.76221356
_cell_angle_alpha   90.53353481
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPr11(Si7Br3)2
_chemical_formula_sum   'Sr1 Pr11 Si14 Br6'
_cell_volume   812.90639394
_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
  Sr  Sr0  1  0.00000000  0.94697153  0.37466115  1.0
  Pr  Pr1  1  0.50000000  0.34308766  0.50022482  1.0
  Pr  Pr2  1  0.00000000  0.65705133  0.00147321  1.0
  Pr  Pr3  1  0.50000000  0.35777481  0.75641178  1.0
  Pr  Pr4  1  0.00000000  0.64068782  0.74561068  1.0
  Pr  Pr5  1  0.50000000  0.35851896  0.24269025  1.0
  Pr  Pr6  1  0.00000000  0.64233032  0.25717164  1.0
  Pr  Pr7  1  0.50000000  0.06513844  0.87957450  1.0
  Pr  Pr8  1  0.00000000  0.93528758  0.62021459  1.0
  Pr  Pr9  1  0.50000000  0.06489020  0.11756038  1.0
  Pr  Pr10  1  0.50000000  0.35848260  0.99987691  1.0
  Pr  Pr11  1  0.00000000  0.63888019  0.50217493  1.0
  Si  Si12  1  0.00000000  0.15305828  0.99903640  1.0
  Si  Si13  1  0.50000000  0.84004498  0.50332279  1.0
  Si  Si14  1  0.50000000  0.56639720  0.87723917  1.0
  Si  Si15  1  0.00000000  0.43215684  0.62458151  1.0
  Si  Si16  1  0.50000000  0.56746231  0.12479114  1.0
  Si  Si17  1  0.00000000  0.43311440  0.37569017  1.0
  Si  Si18  1  0.00000000  0.25454483  0.87463933  1.0
  Si  Si19  1  0.50000000  0.74444844  0.62791828  1.0
  Si  Si20  1  0.00000000  0.25522908  0.12379996  1.0
  Si  Si21  1  0.50000000  0.74038058  0.37827486  1.0
  Si  Si22  1  0.00000000  0.45797081  0.87652930  1.0
  Si  Si23  1  0.50000000  0.54034413  0.62476620  1.0
  Si  Si24  1  0.50000000  0.53982260  0.37725001  1.0
  Si  Si25  1  0.00000000  0.45930005  0.12404023  1.0
  Br  Br26  1  0.50000000  0.10704766  0.69284112  1.0
  Br  Br27  1  0.00000000  0.89309307  0.80645580  1.0
  Br  Br28  1  0.00000000  0.14160293  0.50224273  1.0
  Br  Br29  1  0.50000000  0.86107900  0.99722150  1.0
  Br  Br30  1  0.50000000  0.11289631  0.30414328  1.0
  Br  Br31  1  0.00000000  0.89090004  0.18757436  1.0

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