HoGaTc4Ge

高熵材料 HEA

MP-ID: mp-3295371 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoGaTc4Ge

MP-ID

mp-3295371

Elements

Sites

Density

10.2108

g/cm³

Volume

227.45

Å³

Cell a

7.2613

Cell b

7.2613

Cell c

4.3137

α Angle

90.00

β Angle

90.00

γ Angle

90.02

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
24.00	3.7086	22.8	(1,0,1)
24.52	3.6307	1.5	(2,0,0)
26.99	3.3030	5.2	(1,-1,1)
27.00	3.3026	3.9	(1,1,1)
27.46	3.2478	2.4	(2,-1,0)
27.47	3.2469	1.1	(2,1,0)
34.57	2.5946	94.3	(2,-1,1)
34.58	2.5942	100.0	(2,1,1)
34.94	2.5677	19.6	(2,-2,0)
34.96	2.5668	17.7	(2,2,0)
39.23	2.2965	49.4	(3,-1,0)
39.24	2.2960	50.3	(3,1,0)
40.90	2.2064	71.6	(2,-2,1)
40.91	2.2059	69.6	(2,2,1)
41.88	2.1569	97.9	(0,0,2)
42.84	2.1109	19.5	(3,0,1)
44.71	2.0271	53.1	(3,-1,1)
44.71	2.0268	52.2	(3,1,1)
45.02	2.0136	1.2	(3,2,0)
50.26	1.8153	2.9	(4,0,0)
51.92	1.7613	15.3	(4,-1,0)
51.92	1.7610	14.7	(4,1,0)
53.55	1.7112	1.4	(3,3,0)
55.65	1.6515	10.2	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.39333

eV/atom

Energy/atom

-23.54400

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5440

eV/atom

Volume/atom

16.25

Å³

c/a Ratio

0.5941

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

13.9941

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2416

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.270

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295371

Reference Citation

The crystal structure and related material properties of HoGaTc4Ge were obtained from the Materials Project database (MP-ID: mp-3295371, 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_HoGaTc4Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26130388
_cell_length_b   7.26130388
_cell_length_c   4.31369485
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.01856059
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoGaTc4Ge
_chemical_formula_sum   'Ho2 Ga2 Tc8 Ge2'
_cell_volume   227.44616663
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga2  1  0.29469376  0.29469376  0.00000000  1.0
  Ga  Ga3  1  0.70530624  0.70530624  0.00000000  1.0
  Tc  Tc4  1  0.60549227  0.14408409  0.00000000  1.0
  Tc  Tc5  1  0.39450773  0.85591591  0.00000000  1.0
  Tc  Tc6  1  0.65052058  0.89630789  0.50000000  1.0
  Tc  Tc7  1  0.10369211  0.34947942  0.50000000  1.0
  Tc  Tc8  1  0.34947942  0.10369211  0.50000000  1.0
  Tc  Tc9  1  0.89630789  0.65052058  0.50000000  1.0
  Tc  Tc10  1  0.14408409  0.60549227  0.00000000  1.0
  Tc  Tc11  1  0.85591591  0.39450773  0.00000000  1.0
  Ge  Ge12  1  0.79356252  0.20643748  0.50000000  1.0
  Ge  Ge13  1  0.20643748  0.79356252  0.50000000  1.0

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