Sc3Pa(Ga3Ir)6

高熵材料 HEA

MP-ID: mp-3295319 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc3Pa(Ga3Ir)6

MP-ID

mp-3295319

Elements

Sites

Density

10.2508

g/cm³

Volume

449.40

Å³

Cell a

7.4738

Cell b

7.4664

Cell c

9.2921

α Angle

90.00

β Angle

90.00

γ Angle

119.92

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
9.52	9.2921	17.4	(0,0,0,1)
13.67	6.4775	5.0	(1,0,-1,0)
13.68	6.4711	11.9	(0,1,-1,0)
13.69	6.4668	7.1	(1,-1,0,0)
16.68	5.3138	14.5	(1,0,-1,1)
16.69	5.3103	2.7	(0,1,-1,1)
16.70	5.3079	10.1	(1,-1,0,1)
19.10	4.6461	89.4	(0,0,0,2)
23.57	3.7753	1.6	(1,0,-1,2)
23.57	3.7741	7.9	(0,1,-1,2)
23.58	3.7732	4.9	(1,-1,0,2)
23.80	3.7394	43.8	(1,1,-2,0)
23.81	3.7369	44.3	(2,-1,-1,0)
23.84	3.7332	42.6	(1,-2,1,0)
25.72	3.4641	1.0	(1,-2,1,1)
27.54	3.2388	2.8	(2,0,-2,0)
27.57	3.2355	1.2	(0,2,-2,0)
27.59	3.2334	3.5	(2,-2,0,0)
28.82	3.0974	1.0	(0,0,0,3)
29.20	3.0583	5.5	(2,0,-2,1)
29.23	3.0556	10.3	(0,2,-2,1)
29.24	3.0538	3.4	(2,-2,0,1)
30.69	2.9131	65.7	(1,1,-2,2)
30.70	2.9119	66.2	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.66630

eV/atom

Energy/atom

-23.20836

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2084

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.2433

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0115

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.4893

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.111%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2390

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.215

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295319

Reference Citation

The crystal structure and related material properties of Sc3Pa(Ga3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3295319, 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_Sc3Pa(Ga3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47379177
_cell_length_b   7.46638312
_cell_length_c   9.29212660
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.92305152
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Pa(Ga3Ir)6
_chemical_formula_sum   'Sc3 Pa1 Ga18 Ir6'
_cell_volume   449.40017563
_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
  Sc  Sc0  1  0.00189425  0.33117117  0.75000000  1.0
  Sc  Sc1  1  0.67208940  0.99706975  0.25000000  1.0
  Sc  Sc2  1  0.32969680  0.00185291  0.75000000  1.0
  Pa  Pa3  1  0.99723678  0.66953856  0.25000000  1.0
  Ga  Ga4  1  0.13286500  0.13352455  0.25000000  1.0
  Ga  Ga5  1  0.87327403  0.87694151  0.75000000  1.0
  Ga  Ga6  1  0.99768642  0.32661722  0.07767101  1.0
  Ga  Ga7  1  0.00335782  0.66538685  0.91046685  1.0
  Ga  Ga8  1  0.00335782  0.66538685  0.58953315  1.0
  Ga  Ga9  1  0.34337996  0.00453475  0.42168466  1.0
  Ga  Ga10  1  0.99768642  0.32661722  0.42232899  1.0
  Ga  Ga11  1  0.66583713  0.00439036  0.58232303  1.0
  Ga  Ga12  1  0.66583713  0.00439036  0.91767697  1.0
  Ga  Ga13  1  0.34337996  0.00453475  0.07831534  1.0
  Ga  Ga14  1  0.32795144  0.32786625  0.57705532  1.0
  Ga  Ga15  1  0.66107580  0.66884750  0.43234622  1.0
  Ga  Ga16  1  0.66107580  0.66884750  0.06765378  1.0
  Ga  Ga17  1  0.32795144  0.32786625  0.92294468  1.0
  Ga  Ga18  1  0.33977495  0.54669297  0.25000000  1.0
  Ga  Ga19  1  0.65971349  0.44964032  0.75000000  1.0
  Ga  Ga20  1  0.54243418  0.33741136  0.25000000  1.0
  Ga  Ga21  1  0.45046284  0.66395352  0.75000000  1.0
  Ir  Ir22  1  0.67571114  0.33337427  0.00202531  1.0
  Ir  Ir23  1  0.32511559  0.67057258  0.00126539  1.0
  Ir  Ir24  1  0.32511559  0.67057258  0.49873461  1.0
  Ir  Ir25  1  0.67571114  0.33337427  0.49797469  1.0
  Ir  Ir26  1  0.00016533  0.99451141  0.00277205  1.0
  Ir  Ir27  1  0.00016533  0.99451141  0.49722795  1.0

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