Tm2CuPd

高熵材料 HEA 传统材料 TRA

MP-ID: mp-979045 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tm2CuPd

MP-ID

mp-979045

Elements

Sites

Density

10.5995

g/cm³

Volume

79.56

Å³

Cell a

4.8276

Cell b

4.8276

Cell c

4.8276

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 9)

2θ	d (Å)	I	hkl
22.56	3.9417	1.5	(1,1,1)
26.10	3.4137	11.7	(1,1,0)
37.25	2.4138	100.0	(2,1,1)
46.05	1.9709	3.6	(2,2,2)
53.70	1.7068	17.3	(2,2,0)
60.66	1.5266	5.0	(3,2,1)
67.17	1.3936	35.0	(3,3,2)
79.40	1.2069	10.9	(4,2,2)
85.30	1.1379	2.6	(4,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.63107

eV/atom

Energy/atom

-26.64341

eV/atom

Energy above Hull

0.0109

eV/atom

Uncorrected Energy

-26.6434

eV/atom

Volume/atom

19.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Tm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

4.2122

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.975%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4138

smaller = more stable mixing

VEC

11.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnvkp aaadwjpx aaaehbng aaaetfww aaafxeod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979045

Reference Citation

The crystal structure and related material properties of Tm2CuPd were obtained from the Materials Project database (MP-ID: mp-979045, 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_Tm2CuPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82762328
_cell_length_b   4.82762328
_cell_length_c   4.82762328
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2CuPd
_chemical_formula_sum   'Tm2 Cu1 Pd1'
_cell_volume   79.55823166
_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  0.50000000  0.50000000  0.50000000  1.0
  Tm  Tm1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu2  1  0.25000100  0.25000100  0.25000100  1.0
  Pd  Pd3  1  0.75000100  0.75000100  0.75000100  1.0

Get direct link