Sc18AlRe7P2

High-Entropy Materials HEA

MP-ID: mp-3292888 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc18AlRe7P2

MP-ID

mp-3292888

Elements

Sites

Density

6.5491

g/cm³

Volume

558.21

Å³

Cell a

8.6246

Cell b

8.6246

Cell c

8.6261

α Angle

90.00

β Angle

90.00

γ Angle

119.54

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.25	8.6261	3.6	(0,0,0,1)
11.79	7.5033	100.0	(1,0,-1,0)
11.88	7.4518	67.0	(1,-1,0,0)
15.65	5.6613	3.9	(1,0,-1,1)
15.72	5.6390	5.1	(1,-1,0,1)
20.59	4.3130	5.9	(0,0,0,2)
20.60	4.3121	8.8	(2,-1,-1,0)
22.93	3.8784	1.1	(1,1,-2,1)
23.06	3.8571	1.7	(2,-1,-1,1)
23.72	3.7517	1.5	(2,0,-2,0)
23.84	3.7329	1.3	(1,-1,0,2)
23.88	3.7259	1.5	(2,-2,0,0)
25.90	3.4404	3.8	(0,2,-2,1)
25.90	3.4404	3.8	(2,0,-2,1)
26.05	3.4205	8.5	(2,-2,0,1)
29.18	3.0600	3.0	(1,1,-2,2)
29.29	3.0495	1.4	(2,-1,-1,2)
31.61	2.8306	1.1	(0,2,-2,2)
31.61	2.8306	1.1	(2,0,-2,2)
31.74	2.8193	1.6	(3,-2,-1,0)
33.19	2.6989	1.5	(2,1,-3,1)
33.35	2.6869	2.3	(3,-1,-2,1)
33.37	2.6850	1.8	(1,0,-1,3)
33.40	2.6826	3.2	(1,-1,0,3)

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Energy Properties

Formation Energy/atom

-0.44683

eV/atom

Energy/atom

-21.76052

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7605

eV/atom

Volume/atom

19.94

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

2.1457

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.643

Element Family

3d-TM

Solute Fraction

0.357

Interstitial Fraction

0.071

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9381

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7995

J/mol·K

Ω Parameter

0.3855

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.426%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2882

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.221

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6767

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292888

Reference Citation

The crystal structure and related material properties of Sc18AlRe7P2 were obtained from the Materials Project database (MP-ID: mp-3292888, 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

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Raw CIF Data

# generated using pymatgen
data_Sc18AlRe7P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62455774
_cell_length_b   8.62455852
_cell_length_c   8.62606400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.54237700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc18AlRe7P2
_chemical_formula_sum   'Sc18 Al1 Re7 P2'
_cell_volume   558.21470044
_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  0.19502539  0.80497461  0.44748983  1.0
  Sc  Sc1  1  0.19948607  0.39265400  0.45437266  1.0
  Sc  Sc2  1  0.60734600  0.80051393  0.45437266  1.0
  Sc  Sc3  1  0.80573581  0.19426419  0.56029320  1.0
  Sc  Sc4  1  0.80130994  0.60382405  0.54543462  1.0
  Sc  Sc5  1  0.39617595  0.19869006  0.54543462  1.0
  Sc  Sc6  1  0.80573581  0.19426419  0.93970680  1.0
  Sc  Sc7  1  0.80130994  0.60382405  0.95456538  1.0
  Sc  Sc8  1  0.39617595  0.19869006  0.95456538  1.0
  Sc  Sc9  1  0.19502539  0.80497461  0.05251017  1.0
  Sc  Sc10  1  0.19948607  0.39265400  0.04562734  1.0
  Sc  Sc11  1  0.60734600  0.80051393  0.04562734  1.0
  Sc  Sc12  1  0.53537896  0.46462104  0.25000000  1.0
  Sc  Sc13  1  0.52859135  0.08221372  0.25000000  1.0
  Sc  Sc14  1  0.91778628  0.47140865  0.25000000  1.0
  Sc  Sc15  1  0.46518350  0.53481650  0.75000000  1.0
  Sc  Sc16  1  0.46372131  0.92463599  0.75000000  1.0
  Sc  Sc17  1  0.07536401  0.53627869  0.75000000  1.0
  Al  Al18  1  0.89515701  0.10484299  0.25000000  1.0
  Re  Re19  1  0.89053671  0.78669666  0.25000000  1.0
  Re  Re20  1  0.21330334  0.10946329  0.25000000  1.0
  Re  Re21  1  0.10585042  0.89414958  0.75000000  1.0
  Re  Re22  1  0.10986263  0.21920692  0.75000000  1.0
  Re  Re23  1  0.78079308  0.89013737  0.75000000  1.0
  Re  Re24  1  0.00449484  0.99550516  0.50606497  1.0
  Re  Re25  1  0.00449484  0.99550516  0.99393503  1.0
  P  P26  1  0.33382394  0.66617606  0.25000000  1.0
  P  P27  1  0.66549846  0.33450154  0.75000000  1.0

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