Y2Ho2GaTc7

高熵材料 HEA

MP-ID: mp-3293698 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Y2Ho2GaTc7

MP-ID

mp-3293698

Elements

Sites

Density

9.6054

g/cm³

Volume

218.41

Å³

Cell a

5.2902

Cell b

5.2902

Cell c

9.0114

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
9.82	9.0114	25.9	(0,0,0,1)
19.70	4.5057	1.8	(0,0,0,2)
27.77	3.2125	8.3	(1,0,-1,2)
33.89	2.6451	26.1	(1,1,-2,0)
33.89	2.6451	13.1	(2,-1,-1,0)
35.37	2.5380	5.0	(1,1,-2,1)
35.37	2.5380	2.5	(2,-1,-1,1)
35.74	2.5120	34.9	(0,1,-1,3)
35.74	2.5120	69.9	(1,0,-1,3)
39.33	2.2907	16.3	(2,0,-2,0)
39.51	2.2811	76.9	(1,1,-2,2)
39.51	2.2811	38.5	(2,-1,-1,2)
40.02	2.2529	19.7	(0,0,0,4)
40.64	2.2201	100.0	(2,0,-2,1)
44.36	2.0420	16.2	(2,0,-2,2)
44.83	2.0217	14.6	(1,0,-1,4)
50.08	1.8215	1.2	(2,0,-2,3)
54.73	1.6772	4.1	(1,0,-1,5)
56.97	1.6164	1.3	(1,2,-3,2)
56.97	1.6164	2.6	(3,-1,-2,2)
57.37	1.6062	1.8	(2,0,-2,4)
60.64	1.5272	2.4	(0,3,-3,0)
60.64	1.5272	4.8	(3,0,-3,0)
61.59	1.5057	1.2	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-0.28845

eV/atom

Energy/atom

-25.25389

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.2539

eV/atom

Volume/atom

18.20

Å³

c/a Ratio

1.7034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0054

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

Tc · 0.583

Element Family

4d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

13.1402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.466%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3139

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293698

Reference Citation

The crystal structure and related material properties of Y2Ho2GaTc7 were obtained from the Materials Project database (MP-ID: mp-3293698, 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_Y2Ho2GaTc7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29023904
_cell_length_b   5.29023960
_cell_length_c   9.01138463
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999651
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Ho2GaTc7
_chemical_formula_sum   'Y2 Ho2 Ga1 Tc7'
_cell_volume   218.41014781
_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
  Y  Y0  1  0.33333300  0.66666700  0.43474869  1.0
  Y  Y1  1  0.66666700  0.33333300  0.56525131  1.0
  Ho  Ho2  1  0.66666700  0.33333300  0.93468180  1.0
  Ho  Ho3  1  0.33333300  0.66666700  0.06531820  1.0
  Ga  Ga4  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc5  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc6  1  0.82979872  0.17020128  0.24862237  1.0
  Tc  Tc7  1  0.82979872  0.65959644  0.24862237  1.0
  Tc  Tc8  1  0.34040356  0.17020128  0.24862237  1.0
  Tc  Tc9  1  0.17020128  0.82979872  0.75137763  1.0
  Tc  Tc10  1  0.17020128  0.34040356  0.75137763  1.0
  Tc  Tc11  1  0.65959644  0.82979872  0.75137763  1.0

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