Pr12Al(SnI4)3

高熵材料 HEA

MP-ID: mp-3296185 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Pr12Al(SnI4)3

MP-ID

mp-3296185

Elements

Sites

Density

5.6803

g/cm³

Volume

1,051.49

Å³

Cell a

11.0823

Cell b

11.0823

Cell c

11.0823

α Angle

109.37

β Angle

109.37

γ Angle

109.37

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
9.75	9.0754	4.6	(1,0,0)
9.78	9.0433	7.6	(1,0,-1)
16.90	5.2459	1.6	(1,1,0)
16.96	5.2273	2.1	(2,0,-1)
16.98	5.2211	1.4	(2,-1,-1)
21.92	4.0558	2.2	(2,1,-1)
25.95	3.4337	3.1	(2,1,0)
26.02	3.4250	2.5	(3,0,-1)
26.02	3.4250	2.5	(1,0,-3)
26.06	3.4198	3.1	(3,0,-2)
26.07	3.4180	5.4	(3,-1,-2)
27.85	3.2029	100.0	(2,2,-2)
29.59	3.0192	1.2	(3,1,-2)
32.67	2.7408	3.0	(2,1,1)
32.80	2.7302	2.1	(4,-1,-1)
32.80	2.7302	1.1	(1,1,-4)
32.84	2.7275	3.6	(4,-1,-2)
39.73	2.2689	37.0	(4,0,0)
39.87	2.2608	37.0	(4,0,-4)
49.09	1.8558	6.4	(2,2,2)
49.34	1.8470	19.3	(6,-2,-2)
52.52	1.7424	1.7	(5,2,-4)
52.56	1.7413	1.2	(4,3,-5)
56.42	1.6309	1.8	(5,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.31272

eV/atom

Energy/atom

-27.33138

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3314

eV/atom

Volume/atom

37.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.000

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

113.5488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.327%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7106

smaller = more stable mixing

VEC

3.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296185

Reference Citation

The crystal structure and related material properties of Pr12Al(SnI4)3 were obtained from the Materials Project database (MP-ID: mp-3296185, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pr12Al(SnI4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.08227276
_cell_length_b   11.08227268
_cell_length_c   11.08227257
_cell_angle_alpha   109.37487749
_cell_angle_beta   109.37487374
_cell_angle_gamma   109.37487407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr12Al(SnI4)3
_chemical_formula_sum   'Pr12 Al1 Sn3 I12'
_cell_volume   1051.48760903
_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  0.47628412  0.48116863  0.24220224  1.0
  Pr  Pr1  1  0.75000000  0.24089155  0.25910845  1.0
  Pr  Pr2  1  0.75000000  0.01025280  0.48974720  1.0
  Pr  Pr3  1  0.24220224  0.47628412  0.48116863  1.0
  Pr  Pr4  1  0.25910845  0.75000000  0.24089155  1.0
  Pr  Pr5  1  0.02371588  0.25779776  0.01883137  1.0
  Pr  Pr6  1  0.01883137  0.02371588  0.25779776  1.0
  Pr  Pr7  1  0.48974720  0.75000000  0.01025280  1.0
  Pr  Pr8  1  0.48116863  0.24220224  0.47628412  1.0
  Pr  Pr9  1  0.01025280  0.48974720  0.75000000  1.0
  Pr  Pr10  1  0.25779776  0.01883137  0.02371588  1.0
  Pr  Pr11  1  0.24089155  0.25910845  0.75000000  1.0
  Al  Al12  1  0.25000000  0.25000000  0.25000000  1.0
  Sn  Sn13  1  0.49928798  0.00071202  0.25000000  1.0
  Sn  Sn14  1  0.00071202  0.25000000  0.49928798  1.0
  Sn  Sn15  1  0.25000000  0.49928798  0.00071202  1.0
  I  I16  1  0.25000000  0.75546187  0.74453813  1.0
  I  I17  1  0.51269584  0.50797185  0.75735266  1.0
  I  I18  1  0.98730416  0.74264734  0.99202815  1.0
  I  I19  1  0.74453813  0.25000000  0.75546187  1.0
  I  I20  1  0.99202815  0.98730416  0.74264734  1.0
  I  I21  1  0.25000000  0.99177042  0.50822958  1.0
  I  I22  1  0.75735266  0.51269584  0.50797185  1.0
  I  I23  1  0.50822958  0.25000000  0.99177042  1.0
  I  I24  1  0.75546187  0.74453813  0.25000000  1.0
  I  I25  1  0.74264734  0.99202815  0.98730416  1.0
  I  I26  1  0.99177042  0.50822958  0.25000000  1.0
  I  I27  1  0.50797185  0.75735266  0.51269584  1.0

Get direct link