Ho2Tc3Ru

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293568 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ho2Tc3Ru

MP-ID

mp-3293568

Elements

Sites

Density

11.2205

g/cm³

Volume

214.57

Å³

Cell a

5.1563

Cell b

5.1563

Cell c

9.3187

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
27.67	3.2240	4.4	(1,0,-1,2)
27.67	3.2239	2.2	(1,-1,0,2)
34.80	2.5782	21.2	(1,1,-2,0)
34.80	2.5781	21.2	(2,-1,-1,0)
34.80	2.5781	21.2	(1,-2,1,0)
35.19	2.5500	47.3	(1,0,-1,3)
35.19	2.5500	47.3	(0,1,-1,3)
35.19	2.5500	47.3	(1,-1,0,3)
38.65	2.3297	23.5	(0,0,0,4)
39.97	2.2559	50.0	(1,1,-2,2)
39.97	2.2558	100.0	(2,-1,-1,2)
40.40	2.2328	5.8	(2,0,-2,0)
40.40	2.2328	5.8	(0,2,-2,0)
40.40	2.2327	5.8	(2,-2,0,0)
41.59	2.1713	32.8	(2,0,-2,1)
41.59	2.1713	32.8	(0,2,-2,1)
41.59	2.1713	32.8	(2,-2,0,1)
43.83	2.0655	9.4	(1,0,-1,4)
43.83	2.0655	4.7	(1,-1,0,4)
45.02	2.0135	7.3	(2,0,-2,2)
45.02	2.0135	3.7	(2,-2,0,2)
53.26	1.7200	6.7	(1,0,-1,5)
53.26	1.7199	3.4	(1,-1,0,5)
59.52	1.5531	7.8	(0,0,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-0.29752

eV/atom

Energy/atom

-28.47772

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4777

eV/atom

Volume/atom

17.88

Å³

c/a Ratio

1.8073

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0055

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.808%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3669

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkds

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293568

Reference Citation

The crystal structure and related material properties of Ho2Tc3Ru were obtained from the Materials Project database (MP-ID: mp-3293568, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ho2Tc3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15626024
_cell_length_b   5.15625953
_cell_length_c   9.31869809
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99844387
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Tc3Ru
_chemical_formula_sum   'Ho4 Tc6 Ru2'
_cell_volume   214.56667924
_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  0.66667429  0.33332571  0.56321238  1.0
  Ho  Ho1  1  0.33332571  0.66667429  0.43678762  1.0
  Ho  Ho2  1  0.33332571  0.66667429  0.06321238  1.0
  Ho  Ho3  1  0.66667429  0.33332571  0.93678762  1.0
  Tc  Tc4  1  0.16904610  0.33806072  0.75000000  1.0
  Tc  Tc5  1  0.16903263  0.83096737  0.75000000  1.0
  Tc  Tc6  1  0.66193928  0.83095390  0.75000000  1.0
  Tc  Tc7  1  0.83095390  0.66193928  0.25000000  1.0
  Tc  Tc8  1  0.83096737  0.16903263  0.25000000  1.0
  Tc  Tc9  1  0.33806072  0.16904610  0.25000000  1.0
  Ru  Ru10  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru11  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link