Tm2H6RuPt

高熵材料 HEA

MP-ID: mp-3250319 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm2H6RuPt

MP-ID

mp-3250319

Elements

Sites

Density

10.9409

g/cm³

Volume

97.15

Å³

Cell a

5.8947

Cell b

5.8947

Cell c

4.6063

α Angle

90.00

β Angle

90.00

γ Angle

142.63

Space Group

Amm2

Point Group

mm2

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
15.87	5.5840	18.0	(1,-1,0)
19.27	4.6063	3.9	(0,0,1)
25.06	3.5533	4.9	(1,-1,1)
31.67	2.8256	100.0	(1,0,1)
32.06	2.7920	36.2	(2,-2,0)
33.81	2.6513	9.8	(1,-2,0)
33.81	2.6513	9.8	(2,-1,0)
37.67	2.3876	18.1	(2,-2,1)
39.11	2.3032	35.7	(0,0,2)
39.21	2.2978	46.6	(1,-2,1)
39.21	2.2978	46.6	(2,-1,1)
42.46	2.1292	3.5	(1,-1,2)
48.19	1.8884	20.3	(1,1,0)
48.93	1.8613	2.7	(3,-3,0)
51.43	1.7767	19.3	(2,-2,2)
51.51	1.7742	1.5	(2,-3,1)
51.51	1.7742	1.5	(3,-2,1)
52.64	1.7387	12.1	(2,-1,2)
53.07	1.7258	9.4	(3,-3,1)
59.06	1.5642	6.4	(1,-3,0)
59.06	1.5642	6.4	(3,-1,0)
62.73	1.4811	4.1	(1,-3,1)
62.73	1.4811	4.1	(3,-1,1)
63.28	1.4697	6.5	(3,-4,0)

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Energy Properties

Formation Energy/atom

-0.67740

eV/atom

Energy/atom

-17.46590

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4659

eV/atom

Volume/atom

9.71

Å³

c/a Ratio

0.7814

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

7.5757

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

84.360%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3847

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250319

Reference Citation

The crystal structure and related material properties of Tm2H6RuPt were obtained from the Materials Project database (MP-ID: mp-3250319, 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_Tm2H6RuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89466615
_cell_length_b   5.89466712
_cell_length_c   4.60629885
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.63084449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2H6RuPt
_chemical_formula_sum   'Tm2 H6 Ru1 Pt1'
_cell_volume   97.14538120
_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
  Tm  Tm0  1  0.86950143  0.13049957  0.25000100  1.0
  Tm  Tm1  1  0.12829427  0.87170673  0.75000100  1.0
  H  H2  1  0.31184523  0.68815577  0.01285286  1.0
  H  H3  1  0.08071556  0.91928544  0.25000100  1.0
  H  H4  1  0.31184523  0.68815577  0.48714914  1.0
  H  H5  1  0.68939744  0.31060356  0.50798685  1.0
  H  H6  1  0.91825930  0.08174170  0.75000100  1.0
  H  H7  1  0.68939744  0.31060356  0.99201415  1.0
  Ru  Ru8  1  0.58326492  0.41673608  0.25000100  1.0
  Pt  Pt9  1  0.41748316  0.58251784  0.75000100  1.0

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