Tm2Si2PtRh3

高熵材料 HEA

MP-ID: mp-3250381 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm2Si2PtRh3

MP-ID

mp-3250381

Elements

Sites

Density

10.7231

g/cm³

Volume

139.04

Å³

Cell a

9.0066

Cell b

9.0066

Cell c

4.0624

α Angle

90.00

β Angle

90.00

γ Angle

155.04

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
10.06	8.7939	9.7	(1,-1,0)
20.20	4.3969	1.2	(2,-2,0)
21.88	4.0624	1.0	(0,0,1)
24.13	3.6879	4.3	(1,-1,1)
27.51	3.2425	9.8	(2,-1,0)
30.50	2.9313	15.8	(3,-3,0)
32.26	2.7751	4.8	(1,0,1)
34.36	2.6096	18.3	(3,-2,0)
35.42	2.5342	100.0	(2,-1,1)
37.85	2.3771	18.3	(3,-3,1)
44.61	2.0312	18.9	(0,0,2)
46.68	1.9460	16.6	(1,1,0)
47.00	1.9335	13.9	(4,-4,1)
48.61	1.8731	3.4	(4,-3,1)
52.39	1.7464	8.9	(5,-4,0)
53.21	1.7213	3.3	(2,-1,2)
53.22	1.7211	1.1	(2,0,1)
55.00	1.6695	6.0	(3,-3,2)
56.79	1.6213	5.5	(4,-2,0)
57.44	1.6044	3.9	(5,-4,1)
57.50	1.6029	8.4	(3,-2,2)
61.59	1.5058	8.9	(4,-2,1)
62.83	1.4789	5.0	(6,-5,0)
66.55	1.4052	11.5	(1,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.20807

eV/atom

Energy/atom

-27.66883

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6688

eV/atom

Volume/atom

17.38

Å³

c/a Ratio

0.4511

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

Rh · 0.375

Element Family

4d-TM

Solute Fraction

0.625

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

2.2314

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.114%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4208

smaller = more stable mixing

VEC

8.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.697

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcygr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250381

Reference Citation

The crystal structure and related material properties of Tm2Si2PtRh3 were obtained from the Materials Project database (MP-ID: mp-3250381, 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_Tm2Si2PtRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.00658598
_cell_length_b   9.00658598
_cell_length_c   4.06237642
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   155.04432474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Si2PtRh3
_chemical_formula_sum   'Tm2 Si2 Pt1 Rh3'
_cell_volume   139.03610412
_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  0.10043033  0.89956967  0.75000000  1.0
  Tm  Tm1  1  0.90134086  0.09865914  0.25000000  1.0
  Si  Si2  1  0.32336664  0.67663336  0.75000000  1.0
  Si  Si3  1  0.67756081  0.32243919  0.25000000  1.0
  Pt  Pt4  1  0.54540240  0.45459760  0.25000000  1.0
  Rh  Rh5  1  0.45292634  0.54707366  0.75000000  1.0
  Rh  Rh6  1  0.25087411  0.74912589  0.25000000  1.0
  Rh  Rh7  1  0.74809851  0.25190149  0.75000000  1.0

Get direct link