Tc2MoPd4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3292986 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tc2MoPd4

MP-ID

mp-3292986

Elements

Sites

Density

11.5397

g/cm³

Volume

206.53

Å³

Cell a

7.3795

Cell b

7.3860

Cell c

4.3736

α Angle

90.00

β Angle

90.00

γ Angle

60.04

Space Group

Point Group

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
37.18	2.4181	25.7	(1,3,-4,0)
37.19	2.4175	24.0	(2,-1,-1,0)
37.22	2.4155	24.1	(3,2,-5,0)
41.28	2.1868	74.2	(0,0,0,2)
42.73	2.1162	97.8	(1,3,-4,1)
42.74	2.1158	100.0	(2,-1,-1,1)
42.77	2.1145	99.6	(3,2,-5,1)
56.76	1.6219	14.7	(1,3,-4,2)
56.77	1.6218	13.7	(2,-1,-1,2)
56.79	1.6211	13.8	(3,2,-5,2)
67.02	1.3964	16.3	(1,-4,3,0)
67.08	1.3952	16.3	(4,5,-9,0)
67.10	1.3949	16.2	(5,1,-6,0)
76.26	1.2485	17.1	(1,3,-4,3)
76.27	1.2484	17.4	(2,-1,-1,3)
76.29	1.2482	17.4	(3,2,-5,3)
79.23	1.2091	2.3	(2,6,-8,0)
79.25	1.2088	2.6	(4,-2,-2,0)
79.33	1.2078	2.6	(6,4,-10,0)
81.85	1.1769	18.6	(1,-4,3,2)
81.90	1.1762	18.6	(4,5,-9,2)
81.92	1.1760	18.6	(5,1,-6,2)
82.83	1.1654	13.7	(2,6,-8,1)
82.86	1.1651	13.1	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.11395

eV/atom

Energy/atom

-24.37726

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.3773

eV/atom

Volume/atom

14.75

Å³

c/a Ratio

0.5927

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Pd · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.0952

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.935%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1326

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.163

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292986

Reference Citation

The crystal structure and related material properties of Tc2MoPd4 were obtained from the Materials Project database (MP-ID: mp-3292986, 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_Tc2MoPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37945253
_cell_length_b   7.38597668
_cell_length_c   4.37358416
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.04089212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2MoPd4
_chemical_formula_sum   'Tc4 Mo2 Pd8'
_cell_volume   206.52802926
_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
  Tc  Tc0  1  0.42596626  0.84271519  0.00000000  1.0
  Tc  Tc1  1  0.52512817  0.39407682  0.50000000  1.0
  Tc  Tc2  1  0.64864521  0.67180001  0.50000000  1.0
  Tc  Tc3  1  0.25271973  0.79622885  0.50000000  1.0
  Mo  Mo4  1  0.70512098  0.44198553  0.00000000  1.0
  Mo  Mo5  1  0.29752825  0.56899781  0.00000000  1.0
  Pd  Pd6  1  0.57314404  0.14319119  0.00000000  1.0
  Pd  Pd7  1  0.14371968  0.28568416  0.00000000  1.0
  Pd  Pd8  1  0.85233044  0.71590009  0.00000000  1.0
  Pd  Pd9  1  0.00370738  0.99639272  0.00000000  1.0
  Pd  Pd10  1  0.38209958  0.09149183  0.50000000  1.0
  Pd  Pd11  1  0.95088971  0.24000448  0.50000000  1.0
  Pd  Pd12  1  0.09490691  0.52509294  0.50000000  1.0
  Pd  Pd13  1  0.81065565  0.95300238  0.50000000  1.0

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