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Nb4Co2PdSe12

High-Entropy Materials HEA

MP-ID: mp-624253 · Space group: C2/m (#12)

Basic Information

Formula
Nb4Co2PdSe12
MP-ID
mp-624253
Elements
4
Sites
19
Density
6.0472
g/cm³
Volume
423.82
ų
Cell a
6.9167
Å
Cell b
6.9167
Å
Cell c
19.3740
Å
α Angle
72.43
°
β Angle
72.43
°
γ Angle
28.77
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.22 6.6956 100.0 (1,1,1)
13.91 6.3663 23.5 (1,1,0)
14.24 6.2209 37.3 (1,1,2)
16.09 5.5097 3.1 (1,1,-1)
19.29 4.6023 3.4 (0,0,4)
23.05 3.8581 1.8 (1,1,-3)
26.87 3.3175 2.3 (1,0,0)
26.90 3.3148 4.2 (2,2,1)
27.25 3.2731 3.2 (2,2,3)
27.71 3.2196 24.4 (1,0,-1)
27.84 3.2051 8.4 (1,0,2)
29.10 3.0682 12.6 (0,0,6)
29.35 3.0432 21.6 (1,0,-2)
29.55 3.0228 2.4 (1,0,3)
29.94 2.9843 2.1 (2,2,-1)
30.88 2.8954 1.5 (2,2,5)
31.64 2.8281 4.2 (1,1,-5)
31.68 2.8240 6.6 (1,0,-3)
31.95 2.8013 24.4 (1,0,4)
32.50 2.7548 3.4 (2,2,-2)
32.54 2.7521 21.4 (1,1,7)
33.04 2.7111 21.0 (2,1,2)
33.88 2.6460 14.1 (2,1,3)
34.09 2.6299 11.7 (0,0,7)
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Energy Properties

Formation Energy/atom
-0.99523
eV/atom
Energy/atom
-6.35327
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.0552
eV/atom
Volume/atom
22.31
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.632
Element Family
Metalloid-Nonmetal
Solute Fraction
0.368
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0102
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3989
J/mol·K
Ω Parameter
2.3123
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.286%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4003
smaller = more stable mixing
VEC
5.053
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.262
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7287
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-624253
Reference Citation

The crystal structure and related material properties of Nb4Co2PdSe12 were obtained from the Materials Project database (MP-ID: mp-624253, 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_Nb4Co2PdSe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91668127
_cell_length_b   6.91668127
_cell_length_c   19.37395128
_cell_angle_alpha   72.43083978
_cell_angle_beta   72.43083978
_cell_angle_gamma   28.76547212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Co2PdSe12
_chemical_formula_sum   'Nb4 Co2 Pd1 Se12'
_cell_volume   423.81853936
_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
  Nb  Nb0  1  0.74341100  0.74341100  0.59528300  1.0
  Nb  Nb1  1  0.25658900  0.25658900  0.40471700  1.0
  Nb  Nb2  1  0.62043100  0.62043100  0.85107400  1.0
  Nb  Nb3  1  0.37956900  0.37956900  0.14892600  1.0
  Co  Co4  1  0.77236200  0.77236200  0.28307400  1.0
  Co  Co5  1  0.22763800  0.22763800  0.71692600  1.0
  Pd  Pd6  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se7  1  0.86966600  0.86966600  0.45417000  1.0
  Se  Se8  1  0.03478700  0.03478700  0.11835500  1.0
  Se  Se9  1  0.80947900  0.80947900  0.76679600  1.0
  Se  Se10  1  0.40016100  0.40016100  0.28107100  1.0
  Se  Se11  1  0.19024200  0.19024200  0.92749400  1.0
  Se  Se12  1  0.59983900  0.59983900  0.71892900  1.0
  Se  Se13  1  0.13033400  0.13033400  0.54583000  1.0
  Se  Se14  1  0.80975800  0.80975800  0.07250600  1.0
  Se  Se15  1  0.37679800  0.37679800  0.61255700  1.0
  Se  Se16  1  0.96521300  0.96521300  0.88164500  1.0
  Se  Se17  1  0.19052100  0.19052100  0.23320400  1.0
  Se  Se18  1  0.62320200  0.62320200  0.38744300  1.0
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