Ho2Tm3Ru2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295751 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ho2Tm3Ru2

MP-ID

mp-3295751

Elements

Sites

Density

10.0034

g/cm³

Volume

344.88

Å³

Cell a

6.2384

Cell b

7.2060

Cell c

8.3432

α Angle

96.96

β Angle

111.95

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
15.33	5.7790	3.4	(1,0,-1)
20.23	4.3887	15.2	(1,-1,-1)
24.93	3.5721	4.1	(0,2,0)
26.11	3.4135	1.5	(0,2,-1)
26.85	3.3210	9.0	(1,-1,-2)
28.62	3.1192	3.4	(2,0,-1)
28.73	3.1077	42.0	(1,2,-1)
28.92	3.0876	18.9	(0,2,1)
30.05	2.9737	13.2	(1,-2,-1)
30.95	2.8895	2.9	(2,0,-2)
31.29	2.8586	82.6	(2,1,-1)
31.93	2.8032	36.3	(0,2,-2)
32.02	2.7952	46.7	(1,2,-2)
32.52	2.7536	100.0	(1,0,-3)
32.86	2.7257	16.5	(2,1,-2)
32.86	2.7257	16.5	(2,-1,0)
33.48	2.6769	29.1	(1,1,-3)
34.04	2.6340	43.6	(2,-1,-2)
35.09	2.5573	12.5	(0,0,3)
35.53	2.5270	42.5	(1,-2,-2)
36.31	2.4739	45.5	(1,-1,-3)
36.54	2.4588	34.1	(0,2,2)
37.15	2.4201	12.4	(2,0,-3)
37.15	2.4201	12.4	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.42148

eV/atom

Energy/atom

-32.13218

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.1322

eV/atom

Volume/atom

24.63

Å³

c/a Ratio

1.3374

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0058

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

Tm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4329

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295751

Reference Citation

The crystal structure and related material properties of Ho2Tm3Ru2 were obtained from the Materials Project database (MP-ID: mp-3295751, 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…

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Raw CIF Data

# generated using pymatgen
data_Ho2Tm3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23839423
_cell_length_b   7.20599648
_cell_length_c   8.34319104
_cell_angle_alpha   96.96147687
_cell_angle_beta   111.95397083
_cell_angle_gamma   89.99999999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Tm3Ru2
_chemical_formula_sum   'Ho4 Tm6 Ru4'
_cell_volume   344.87801220
_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  0.79119552  0.08581557  0.81216877  1.0
  Ho  Ho1  1  0.97902575  0.41418443  0.18783123  1.0
  Ho  Ho2  1  0.20880448  0.91418443  0.18783123  1.0
  Ho  Ho3  1  0.02097425  0.58581557  0.81216877  1.0
  Tm  Tm4  1  0.20577598  0.18421458  0.56755168  1.0
  Tm  Tm5  1  0.63822430  0.31578542  0.43244832  1.0
  Tm  Tm6  1  0.79422402  0.81578542  0.43244832  1.0
  Tm  Tm7  1  0.36177570  0.68421458  0.56755168  1.0
  Tm  Tm8  1  0.42023964  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.57976036  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.60063007  0.42333352  0.77714542  1.0
  Ru  Ru11  1  0.82348365  0.07666648  0.22285458  1.0
  Ru  Ru12  1  0.39936993  0.57666648  0.22285458  1.0
  Ru  Ru13  1  0.17651635  0.92333352  0.77714542  1.0

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