HoSc(Re2Si)4

高熵材料 HEA

MP-ID: mp-3295131 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoSc(Re2Si)4

MP-ID

mp-3295131

Elements

Sites

Density

13.6418

g/cm³

Volume

220.55

Å³

Cell a

7.3085

Cell b

7.3085

Cell c

4.1301

α Angle

90.00

β Angle

90.00

γ Angle

88.68

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
12.11	7.3066	7.4	(1,0,0)
16.96	5.2269	44.7	(1,1,0)
17.36	5.1082	51.8	(1,-1,0)
21.52	4.1301	1.9	(0,0,1)
24.36	3.6533	1.5	(2,0,0)
27.04	3.2980	14.4	(2,1,0)
27.52	3.2406	32.7	(1,1,1)
27.78	3.2117	76.2	(1,-1,1)
32.73	2.7364	3.9	(2,0,1)
34.81	2.5772	67.6	(2,1,1)
35.22	2.5482	60.2	(2,-1,1)
38.70	2.3266	50.5	(3,1,0)
39.26	2.2948	45.5	(3,-1,0)
40.86	2.2084	100.0	(2,2,1)
41.57	2.1723	79.7	(2,-2,1)
43.12	2.0979	6.8	(3,0,1)
43.84	2.0651	72.4	(0,0,2)
44.22	2.0483	7.1	(3,2,0)
44.71	2.0271	36.3	(3,1,1)
45.20	2.0060	58.3	(3,-1,1)
45.22	2.0054	14.0	(3,-2,0)
47.33	1.9206	6.8	(1,1,2)
47.49	1.9145	8.2	(1,-1,2)
49.68	1.8350	3.5	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.51618

eV/atom

Energy/atom

-36.13474

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1347

eV/atom

Volume/atom

15.75

Å³

c/a Ratio

0.5651

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

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

2.0862

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2131

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295131

Reference Citation

The crystal structure and related material properties of HoSc(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3295131, 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_HoSc(Re2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30851233
_cell_length_b   7.30851233
_cell_length_c   4.13014273
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.68477518
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoSc(Re2Si)4
_chemical_formula_sum   'Ho1 Sc1 Re8 Si4'
_cell_volume   220.55077924
_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
  Ho  Ho0  1  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re2  1  0.60086748  0.15369193  0.50000000  1.0
  Re  Re3  1  0.39913252  0.84630807  0.50000000  1.0
  Re  Re4  1  0.09029774  0.33984732  0.00000000  1.0
  Re  Re5  1  0.90970226  0.66015268  0.00000000  1.0
  Re  Re6  1  0.15369193  0.60086748  0.50000000  1.0
  Re  Re7  1  0.84630807  0.39913252  0.50000000  1.0
  Re  Re8  1  0.33984732  0.09029774  0.00000000  1.0
  Re  Re9  1  0.66015268  0.90970226  0.00000000  1.0
  Si  Si10  1  0.71160848  0.71160848  0.50000000  1.0
  Si  Si11  1  0.28839152  0.28839152  0.50000000  1.0
  Si  Si12  1  0.20227944  0.79772056  0.00000000  1.0
  Si  Si13  1  0.79772056  0.20227944  0.00000000  1.0

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