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NaTl2Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977205 · Space group: Fm-3m (#225)

Basic Information

Formula
NaTl2Pd
MP-ID
mp-977205
Elements
3
Sites
4
Density
10.4570
g/cm³
Volume
85.46
ų
Cell a
4.9447
Å
Cell b
4.9449
Å
Cell c
4.9424
Å
α Angle
60.03
°
β Angle
59.99
°
γ Angle
59.99
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.01 4.0382 9.2 (0,1,0)
22.02 4.0366 9.1 (1,1,1)
22.02 4.0366 9.1 (1,0,0)
22.02 4.0362 9.1 (0,0,1)
25.47 3.4973 61.1 (1,1,0)
25.48 3.4963 61.0 (1,0,1)
25.49 3.4945 60.9 (0,1,1)
36.33 2.4729 100.0 (0,1,-1)
36.34 2.4724 99.9 (1,2,1)
36.34 2.4724 99.9 (2,1,1)
36.34 2.4721 99.9 (1,-1,0)
36.35 2.4715 99.8 (1,0,-1)
36.36 2.4712 99.8 (1,1,2)
42.88 2.1092 1.5 (1,2,0)
42.89 2.1088 1.6 (2,2,1)
42.89 2.1087 1.6 (1,-1,1)
42.89 2.1086 1.6 (1,1,-1)
42.89 2.1085 1.6 (2,1,0)
42.90 2.1083 1.6 (2,0,1)
42.90 2.1082 1.6 (1,0,2)
42.90 2.1081 1.6 (2,1,2)
42.90 2.1080 1.5 (0,2,1)
42.91 2.1075 1.6 (1,2,2)
42.91 2.1075 1.6 (1,-1,-1)
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Energy Properties

Formation Energy/atom
-0.17253
eV/atom
Energy/atom
-33.39334
eV/atom
Energy above Hull
0.0149
eV/atom
Uncorrected Energy
-33.3933
eV/atom
Volume/atom
21.37
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

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
0.1861
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.762%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4499
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.939
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.459
Family
Tl-rich Multi-Component
Matrix Element
Tl · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977205
Reference Citation

The crystal structure and related material properties of NaTl2Pd were obtained from the Materials Project database (MP-ID: mp-977205, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NaTl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94472353
_cell_length_b   4.94488343
_cell_length_c   4.94239646
_cell_angle_alpha   60.02855757
_cell_angle_beta   59.99333244
_cell_angle_gamma   59.99158093
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Pd
_chemical_formula_sum   'Na1 Tl2 Pd1'
_cell_volume   85.46036629
_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
  Na  Na0  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl1  1  0.99998726  0.99994225  0.00002595  1.0
  Tl  Tl2  1  0.50001274  0.50005875  0.49997505  1.0
  Pd  Pd3  1  0.75000000  0.75000000  0.75000000  1.0
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