HoSc(Tc2Ge)4

高熵材料 HEA

MP-ID: mp-3295793 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoSc(Tc2Ge)4

MP-ID

mp-3295793

Elements

Sites

Density

9.5120

g/cm³

Volume

224.23

Å³

Cell a

7.2879

Cell b

7.2879

Cell c

4.2233

α Angle

90.00

β Angle

90.00

γ Angle

88.45

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
12.15	7.2852	18.1	(1,0,0)
16.98	5.2227	14.2	(1,1,0)
17.45	5.0830	14.1	(1,-1,0)
21.04	4.2233	4.6	(0,0,1)
24.36	3.6538	1.2	(1,0,1)
27.07	3.2940	2.2	(2,1,0)
27.46	3.2484	19.6	(1,-1,1)
27.68	3.2233	18.3	(2,-1,0)
32.46	2.7584	7.4	(2,0,1)
34.34	2.6113	11.1	(2,2,0)
34.53	2.5974	79.5	(2,1,1)
35.02	2.5623	75.3	(2,-1,1)
35.32	2.5415	11.8	(2,-2,0)
37.02	2.4284	1.3	(3,0,0)
38.77	2.3227	43.4	(3,1,0)
39.43	2.2853	33.3	(3,-1,0)
40.62	2.2211	100.0	(2,2,1)
41.47	2.1776	65.1	(2,-2,1)
42.82	2.1117	92.7	(0,0,2)
42.96	2.1052	7.1	(3,0,1)
44.52	2.0352	42.7	(3,1,1)
44.68	2.0282	1.7	(1,0,2)
45.11	2.0099	84.3	(3,-1,1)
45.45	1.9957	4.4	(3,-2,0)

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Energy Properties

Formation Energy/atom

-0.41523

eV/atom

Energy/atom

-22.37845

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3785

eV/atom

Volume/atom

16.02

Å³

c/a Ratio

0.5795

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

0.000

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

5.2898

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.099%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2309

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.296

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295793

Reference Citation

The crystal structure and related material properties of HoSc(Tc2Ge)4 were obtained from the Materials Project database (MP-ID: mp-3295793, 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(Tc2Ge)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28786309
_cell_length_b   7.28786309
_cell_length_c   4.22332852
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.44667957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoSc(Tc2Ge)4
_chemical_formula_sum   'Ho1 Sc1 Tc8 Ge4'
_cell_volume   224.23100184
_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  0.50000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc2  1  0.60487728  0.14382983  0.00000000  1.0
  Tc  Tc3  1  0.39512272  0.85617017  0.00000000  1.0
  Tc  Tc4  1  0.65354792  0.90466844  0.50000000  1.0
  Tc  Tc5  1  0.09533156  0.34645208  0.50000000  1.0
  Tc  Tc6  1  0.34645208  0.09533156  0.50000000  1.0
  Tc  Tc7  1  0.90466844  0.65354792  0.50000000  1.0
  Tc  Tc8  1  0.14382983  0.60487728  0.00000000  1.0
  Tc  Tc9  1  0.85617017  0.39512272  0.00000000  1.0
  Ge  Ge10  1  0.29098970  0.29098970  0.00000000  1.0
  Ge  Ge11  1  0.70901030  0.70901030  0.00000000  1.0
  Ge  Ge12  1  0.80020925  0.19979075  0.50000000  1.0
  Ge  Ge13  1  0.19979075  0.80020925  0.50000000  1.0

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