TmGePd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980202 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TmGePd

MP-ID

mp-980202

Elements

Sites

Density

10.2849

g/cm³

Volume

337.11

Å³

Cell a

11.1865

Cell b

11.1885

Cell c

11.1875

α Angle

157.67

β Angle

140.57

γ Angle

45.79

Space Group

Imm2

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
23.57	3.7740	12.3	(1,-1,1)
23.67	3.7584	17.2	(1,-1,0)
23.68	3.7580	17.2	(0,0,1)
29.41	3.0369	1.9	(1,3,-2)
29.42	3.0365	1.9	(2,2,-1)
29.42	3.0362	1.9	(2,2,-3)
29.42	3.0362	1.9	(3,1,-2)
34.09	2.6298	22.0	(0,3,-2)
34.10	2.6293	21.8	(3,0,-1)
34.10	2.6293	22.0	(2,1,0)
34.10	2.6292	21.9	(1,2,-3)
35.33	2.5407	62.9	(2,4,-4)
35.33	2.5403	62.5	(4,2,-2)
35.39	2.5360	73.0	(2,4,-3)
35.40	2.5357	73.2	(3,3,-2)
35.40	2.5355	73.0	(3,3,-4)
35.40	2.5354	73.3	(4,2,-3)
36.90	2.4358	1.5	(3,4,-3)
36.91	2.4353	1.5	(4,3,-4)
38.09	2.3627	13.0	(0,3,-3)
38.09	2.3625	13.0	(3,0,0)
41.19	2.1917	21.0	(4,5,-5)
41.19	2.1915	20.9	(5,4,-4)
41.50	2.1760	76.9	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.97694

eV/atom

Energy/atom

-5.73875

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0346

eV/atom

Volume/atom

18.73

Å³

c/a Ratio

1.0001

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.4932

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.631%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4104

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.932

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.333

Related Tasks

Related computation task IDs (4)

aaadmdob aaadrkrr aaafygww aaagakgh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980202

Reference Citation

The crystal structure and related material properties of TmGePd were obtained from the Materials Project database (MP-ID: mp-980202, 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_TmGePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.18647979
_cell_length_b   11.18845656
_cell_length_c   11.18744591
_cell_angle_alpha   157.66598512
_cell_angle_beta   140.56832049
_cell_angle_gamma   45.78521843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmGePd
_chemical_formula_sum   'Tm6 Ge6 Pd6'
_cell_volume   337.11201097
_cell_formula_units_Z   6
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  0.46705949  0.99993492  0.46688780  1.0
  Tm  Tm1  1  0.13263664  0.66705708  0.46552516  1.0
  Tm  Tm2  1  0.79833926  0.33287872  0.46548505  1.0
  Tm  Tm3  1  0.04918246  0.50004131  0.54922229  1.0
  Tm  Tm4  1  0.37478117  0.83331834  0.54158648  1.0
  Tm  Tm5  1  0.70801917  0.16692467  0.54139329  1.0
  Ge  Ge6  1  0.43867162  0.59296514  0.84602659  1.0
  Ge  Ge7  1  0.25321908  0.40712906  0.84575314  1.0
  Ge  Ge8  1  0.92341809  0.76335741  0.16041151  1.0
  Ge  Ge9  1  0.39675966  0.23651604  0.15978316  1.0
  Ge  Ge10  1  0.78300863  0.93493814  0.84823614  1.0
  Ge  Ge11  1  0.91312602  0.06492557  0.84787804  1.0
  Pd  Pd12  1  0.75053472  0.57244697  0.17772794  1.0
  Pd  Pd13  1  0.60515732  0.42744406  0.17798515  1.0
  Pd  Pd14  1  0.56399080  0.73175606  0.83159805  1.0
  Pd  Pd15  1  0.10002766  0.26849898  0.83222441  1.0
  Pd  Pd16  1  0.06819967  0.89473855  0.17298381  1.0
  Pd  Pd17  1  0.27786654  0.10513000  0.17329398  1.0

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