Tm7(PdSe)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253150 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tm7(PdSe)2

MP-ID

mp-3253150

Elements

Sites

Density

9.6920

g/cm³

Volume

266.13

Å³

Cell a

9.0137

Cell b

9.0137

Cell c

9.0137

α Angle

155.49

β Angle

67.79

γ Angle

117.91

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
11.83	7.4819	9.8	(1,-1,1)
19.09	4.6483	1.7	(1,1,-1)
23.78	3.7410	2.2	(2,-2,2)
25.17	3.5382	8.8	(1,0,-1)
27.89	3.1985	3.0	(0,1,-2)
29.42	3.0358	13.9	(1,-1,2)
29.42	3.0358	13.9	(2,-2,1)
29.44	3.0345	29.1	(1,2,-2)
30.68	2.9144	17.8	(1,-3,3)
30.85	2.8981	70.9	(1,1,-2)
31.40	2.8488	19.5	(2,-3,3)
31.40	2.8488	19.5	(3,-2,2)
34.06	2.6322	62.9	(0,3,-3)
34.90	2.5706	100.0	(1,-2,3)
34.90	2.5706	33.3	(3,-2,1)
35.31	2.5418	44.8	(0,2,-3)
35.31	2.5418	14.9	(3,-1,0)
36.01	2.4940	7.9	(3,-3,3)
37.34	2.4081	14.2	(2,1,-2)
37.34	2.4081	14.2	(1,2,-1)
38.18	2.3573	1.4	(2,-2,3)
38.74	2.3242	3.7	(2,2,-2)
39.30	2.2923	29.3	(1,2,-3)
40.65	2.2195	10.3	(1,3,-3)

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Energy Properties

Formation Energy/atom

-1.08451

eV/atom

Energy/atom

-30.21100

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.2110

eV/atom

Volume/atom

24.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.636

Element Family

Lanthanide

Solute Fraction

0.364

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9075

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5452

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5514

smaller = more stable mixing

VEC

10.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8261

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.561

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.636

Related Tasks

Related computation task IDs (1)

aaahdcje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253150

Reference Citation

The crystal structure and related material properties of Tm7(PdSe)2 were obtained from the Materials Project database (MP-ID: mp-3253150, 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_Tm7(PdSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01365221
_cell_length_b   9.01365288
_cell_length_c   9.01365322
_cell_angle_alpha   155.49295280
_cell_angle_beta   67.78858724
_cell_angle_gamma   117.91200286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm7(PdSe)2
_chemical_formula_sum   'Tm7 Pd2 Se2'
_cell_volume   266.12925372
_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  0.33231143  0.33231143  0.00000000  1.0
  Tm  Tm1  1  0.85573396  0.73348156  0.12225241  1.0
  Tm  Tm2  1  0.26061055  0.94420498  0.31640757  1.0
  Tm  Tm3  1  0.94717977  0.58208909  0.36508968  1.0
  Tm  Tm4  1  0.21699942  0.58209109  0.63491132  1.0
  Tm  Tm5  1  0.62779841  0.94420498  0.68359543  1.0
  Tm  Tm6  1  0.61122915  0.73348256  0.87774859  1.0
  Pd  Pd7  1  0.48545622  0.24639140  0.23906582  1.0
  Pd  Pd8  1  0.00732558  0.24639240  0.76093518  1.0
  Se  Se9  1  0.97794201  0.97794201  1.00000000  1.0
  Se  Se10  1  0.58276449  0.08276449  0.50000000  1.0

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