Tm2Sc2PtRh

高熵材料 HEA

MP-ID: mp-3293918 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Tm2Sc2PtRh

MP-ID

mp-3293918

Elements

Sites

Density

9.2896

g/cm³

Volume

259.47

Å³

Cell a

4.4973

Cell b

6.8833

Cell c

8.3817

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
10.55	8.3817	4.6	(0,0,1)
16.67	5.3194	19.2	(0,1,1)
19.74	4.4973	3.1	(1,0,0)
22.44	3.9629	4.6	(1,0,1)
24.87	3.5796	20.1	(0,1,2)
25.94	3.4344	36.5	(1,1,1)
28.03	3.1837	1.3	(0,2,1)
31.95	2.8007	63.4	(1,1,2)
32.77	2.7332	7.8	(1,2,0)
33.70	2.6597	21.0	(0,2,2)
34.52	2.5985	100.0	(1,2,1)
34.65	2.5888	26.5	(0,1,3)
37.91	2.3732	29.2	(1,0,3)
40.10	2.2487	39.3	(2,0,0)
40.19	2.2436	4.4	(1,1,3)
40.77	2.2130	7.9	(0,3,1)
41.64	2.1691	2.0	(0,2,3)
43.17	2.0954	9.0	(0,0,4)
43.70	2.0712	3.8	(2,1,1)
45.05	2.0126	16.8	(0,3,2)
45.23	2.0046	2.6	(0,1,4)
45.69	1.9856	11.5	(1,3,1)
46.48	1.9538	14.4	(1,2,3)
47.77	1.9041	7.3	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.92471

eV/atom

Energy/atom

-29.03521

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-29.0352

eV/atom

Volume/atom

21.62

Å³

c/a Ratio

1.8637

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6289

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.6947

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.173%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4618

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.611

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293918

Reference Citation

The crystal structure and related material properties of Tm2Sc2PtRh were obtained from the Materials Project database (MP-ID: mp-3293918, 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_Tm2Sc2PtRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49732667
_cell_length_b   6.88330794
_cell_length_c   8.38169358
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Sc2PtRh
_chemical_formula_sum   'Tm4 Sc4 Pt2 Rh2'
_cell_volume   259.46776634
_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
  Tm  Tm0  1  0.25000000  0.98295880  0.32780026  1.0
  Tm  Tm1  1  0.75000000  0.51396210  0.82842735  1.0
  Tm  Tm2  1  0.25000000  0.48295880  0.17219974  1.0
  Tm  Tm3  1  0.75000000  0.01396210  0.67157265  1.0
  Sc  Sc4  1  0.75000000  0.64101033  0.42633812  1.0
  Sc  Sc5  1  0.75000000  0.14101033  0.07366188  1.0
  Sc  Sc6  1  0.25000000  0.36137061  0.57604223  1.0
  Sc  Sc7  1  0.25000000  0.86137061  0.92395777  1.0
  Pt  Pt8  1  0.75000000  0.75106166  0.09946209  1.0
  Pt  Pt9  1  0.75000000  0.25106166  0.40053791  1.0
  Rh  Rh10  1  0.25000000  0.24963551  0.90637900  1.0
  Rh  Rh11  1  0.25000000  0.74963551  0.59362100  1.0

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