HoSc(SiTc2)4

高熵材料 HEA

MP-ID: mp-3293845 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoSc(SiTc2)4

MP-ID

mp-3293845

Elements

Sites

Density

8.5007

g/cm³

Volume

216.09

Å³

Cell a

7.2347

Cell b

7.2347

Cell c

4.1301

α Angle

90.00

β Angle

90.00

γ Angle

88.40

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
12.24	7.2319	25.0	(1,0,0)
17.10	5.1867	15.6	(1,1,0)
17.58	5.0438	19.6	(1,-1,0)
21.52	4.1301	5.5	(0,0,1)
24.62	3.6160	5.8	(2,0,0)
24.83	3.5865	5.8	(1,0,1)
27.26	3.2710	16.6	(2,1,0)
27.61	3.2309	10.1	(1,1,1)
27.89	3.1987	5.3	(2,-1,0)
27.92	3.1955	68.0	(1,-1,1)
32.92	2.7206	9.7	(2,0,1)
34.59	2.5933	3.2	(2,2,0)
34.99	2.5642	93.0	(2,1,1)
35.50	2.5289	84.6	(2,-1,1)
35.60	2.5219	5.1	(2,-2,0)
37.30	2.4106	1.2	(3,0,0)
39.06	2.3063	58.9	(3,1,0)
39.74	2.2680	50.9	(3,-1,0)
41.10	2.1963	100.0	(2,2,1)
41.98	2.1524	60.6	(2,-2,1)
43.84	2.0651	80.2	(0,0,2)
44.59	2.0321	2.3	(3,2,0)
45.02	2.0137	27.5	(3,1,1)
45.63	1.9880	67.9	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.60027

eV/atom

Energy/atom

-21.10685

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1069

eV/atom

Volume/atom

15.44

Å³

c/a Ratio

0.5709

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Tc · 0.571

Element Family

4d-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

5.5385

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.948%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2131

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.363

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkoj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293845

Reference Citation

The crystal structure and related material properties of HoSc(SiTc2)4 were obtained from the Materials Project database (MP-ID: mp-3293845, 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(SiTc2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23473180
_cell_length_b   7.23473180
_cell_length_c   4.13014315
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.39948919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoSc(SiTc2)4
_chemical_formula_sum   'Ho1 Sc1 Si4 Tc8'
_cell_volume   216.09290615
_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
  Si  Si2  1  0.71238705  0.71238705  0.50000000  1.0
  Si  Si3  1  0.28761295  0.28761295  0.50000000  1.0
  Si  Si4  1  0.20139254  0.79860746  0.00000000  1.0
  Si  Si5  1  0.79860746  0.20139254  0.00000000  1.0
  Tc  Tc6  1  0.60236607  0.15109232  0.50000000  1.0
  Tc  Tc7  1  0.39763393  0.84890768  0.50000000  1.0
  Tc  Tc8  1  0.09073338  0.34112826  0.00000000  1.0
  Tc  Tc9  1  0.90926662  0.65887174  0.00000000  1.0
  Tc  Tc10  1  0.15109232  0.60236607  0.50000000  1.0
  Tc  Tc11  1  0.84890768  0.39763393  0.50000000  1.0
  Tc  Tc12  1  0.34112826  0.09073338  0.00000000  1.0
  Tc  Tc13  1  0.65887174  0.90926662  0.00000000  1.0

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