Pr12Ga(SiBr4)3

高熵材料 HEA

MP-ID: mp-3295043 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Pr12Ga(SiBr4)3

MP-ID

mp-3295043

Elements

Sites

Density

5.2480

g/cm³

Volume

887.13

Å³

Cell a

10.4673

Cell b

10.4899

Cell c

10.4899

α Angle

109.51

β Angle

109.43

γ Angle

109.43

Space Group

R32

Point Group

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
10.33	8.5672	12.0	(0,1,-1)
10.34	8.5534	15.1	(1,0,-1)
17.93	4.9463	4.1	(0,2,-1)
17.94	4.9436	10.5	(1,1,-2)
17.97	4.9357	2.7	(2,0,-1)
17.97	4.9357	1.4	(2,-1,0)
23.22	3.8302	1.9	(1,2,-1)
23.25	3.8264	1.3	(2,1,-2)
25.47	3.4966	5.0	(1,1,-3)
25.47	3.4966	2.5	(1,1,1)
25.53	3.4891	2.5	(3,-1,-1)
27.55	3.2381	8.4	(0,3,-2)
27.55	3.2374	8.9	(1,2,-3)
27.55	3.2374	1.8	(1,0,2)
27.57	3.2351	8.4	(2,1,-3)
27.60	3.2314	8.9	(3,0,-2)
27.60	3.2314	1.8	(3,-1,0)
29.51	3.0265	100.0	(2,2,-2)
29.51	3.0265	50.0	(2,-2,2)
31.35	2.8537	1.0	(2,2,-3)
31.38	2.8511	1.1	(3,0,-3)
34.73	2.5827	5.4	(1,-4,1)
34.73	2.5827	5.4	(1,1,-4)
34.75	2.5816	4.2	(2,1,-4)

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Energy Properties

Formation Energy/atom

-1.63737

eV/atom

Energy/atom

-21.27016

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2702

eV/atom

Volume/atom

31.68

Å³

c/a Ratio

1.0022

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

Pr · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.107

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

35.9365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.321%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8493

smaller = more stable mixing

VEC

3.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.207

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295043

Reference Citation

The crystal structure and related material properties of Pr12Ga(SiBr4)3 were obtained from the Materials Project database (MP-ID: mp-3295043, 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_Pr12Ga(SiBr4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.46731480
_cell_length_b   10.48987041
_cell_length_c   10.48987024
_cell_angle_alpha   109.51473748
_cell_angle_beta   109.42767867
_cell_angle_gamma   109.42766521
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr12Ga(SiBr4)3
_chemical_formula_sum   'Pr12 Ga1 Si3 Br12'
_cell_volume   887.12893653
_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  0.48133719  0.48927997  0.24143986  1.0
  Pr  Pr1  1  0.75000000  0.23975468  0.26024532  1.0
  Pr  Pr2  1  0.75000000  0.01062294  0.48937706  1.0
  Pr  Pr3  1  0.23937706  0.47875212  0.48937706  1.0
  Pr  Pr4  1  0.26010067  0.75215889  0.24143986  1.0
  Pr  Pr5  1  0.01866281  0.25856014  0.01072003  1.0
  Pr  Pr6  1  0.01024532  0.02049263  0.26024532  1.0
  Pr  Pr7  1  0.49205822  0.75215889  0.01072003  1.0
  Pr  Pr8  1  0.48975468  0.23975468  0.47950737  1.0
  Pr  Pr9  1  0.00794178  0.48927997  0.74784111  1.0
  Pr  Pr10  1  0.26062294  0.01062294  0.02124788  1.0
  Pr  Pr11  1  0.23989933  0.25856014  0.74784111  1.0
  Ga  Ga12  1  0.25000000  0.50000000  0.00000000  1.0
  Si  Si13  1  0.25000000  0.25000202  0.24999798  1.0
  Si  Si14  1  0.49999798  0.99999695  0.24999798  1.0
  Si  Si15  1  0.00000202  0.25000202  0.50000305  1.0
  Br  Br16  1  0.25000000  0.75511031  0.74488969  1.0
  Br  Br17  1  0.51032649  0.50539378  0.75476006  1.0
  Br  Br18  1  0.98967351  0.74523994  0.99460622  1.0
  Br  Br19  1  0.74443258  0.24936628  0.75476006  1.0
  Br  Br20  1  0.99488969  0.98978139  0.74488969  1.0
  Br  Br21  1  0.25000000  0.99490924  0.50509076  1.0
  Br  Br22  1  0.75509076  0.51017952  0.50509076  1.0
  Br  Br23  1  0.50493371  0.24936628  0.99460622  1.0
  Br  Br24  1  0.75556742  0.74523994  0.25063372  1.0
  Br  Br25  1  0.74490924  0.99490924  0.98982048  1.0
  Br  Br26  1  0.99506629  0.50539378  0.25063372  1.0
  Br  Br27  1  0.50511031  0.75511031  0.51021861  1.0

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