CaSc(Re2Si)4

高熵材料 HEA

MP-ID: mp-3295691 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CaSc(Re2Si)4

MP-ID

mp-3295691

Elements

Sites

Density

12.6588

g/cm³

Volume

221.30

Å³

Cell a

7.3070

Cell b

7.3070

Cell c

4.1462

α Angle

90.00

β Angle

90.00

γ Angle

88.54

Space Group

Cmmm

Point Group

mmm

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
12.12	7.3046	1.7	(1,0,0)
16.95	5.2323	72.2	(1,1,0)
17.39	5.1005	81.8	(1,-1,0)
24.69	3.6058	8.1	(1,0,1)
27.02	3.3005	5.9	(2,1,0)
27.45	3.2496	53.2	(1,1,1)
27.73	3.2173	55.3	(1,-1,1)
34.74	2.5823	45.3	(2,1,1)
35.19	2.5500	18.2	(2,-1,1)
35.19	2.5500	18.2	(1,-2,1)
38.68	2.3278	38.7	(3,1,0)
39.30	2.2925	33.9	(3,-1,0)
40.78	2.2125	83.0	(2,2,1)
41.57	2.1722	100.0	(2,-2,1)
43.08	2.0996	13.3	(3,0,1)
43.66	2.0731	64.2	(0,0,2)
44.18	2.0502	12.2	(3,2,0)
44.64	2.0298	51.8	(3,1,1)
45.20	2.0062	42.3	(3,-1,1)
45.28	2.0025	8.2	(3,-2,0)
47.16	1.9273	11.2	(1,1,2)
47.33	1.9205	13.2	(1,-1,2)
49.60	1.8378	8.8	(3,2,1)
49.94	1.8262	27.0	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.42965

eV/atom

Energy/atom

-34.20228

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.2023

eV/atom

Volume/atom

15.81

Å³

c/a Ratio

0.5674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.3865

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.848%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2610

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.873

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295691

Reference Citation

The crystal structure and related material properties of CaSc(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3295691, 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_CaSc(Re2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30696256
_cell_length_b   7.30696208
_cell_length_c   4.14618300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.53907247
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc(Re2Si)4
_chemical_formula_sum   'Ca1 Sc1 Re8 Si4'
_cell_volume   221.29979361
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re2  1  0.66146405  0.90979354  0.00000000  1.0
  Re  Re3  1  0.15210796  0.60306267  0.50000000  1.0
  Re  Re4  1  0.09020646  0.33853595  0.00000000  1.0
  Re  Re5  1  0.90979354  0.66146405  0.00000000  1.0
  Re  Re6  1  0.39693733  0.84789204  0.50000000  1.0
  Re  Re7  1  0.60306267  0.15210796  0.50000000  1.0
  Re  Re8  1  0.33853595  0.09020646  0.00000000  1.0
  Re  Re9  1  0.84789204  0.39693733  0.50000000  1.0
  Si  Si10  1  0.20284401  0.79715599  0.00000000  1.0
  Si  Si11  1  0.79715599  0.20284401  0.00000000  1.0
  Si  Si12  1  0.70939709  0.70939709  0.50000000  1.0
  Si  Si13  1  0.29060291  0.29060291  0.50000000  1.0

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