Navigation

HEAS Data Platform · Materials Science Database

TbDy2GeSe2

High-Entropy Materials HEA

MP-ID: mp-3248615 · Space group: Immm (#71)

Basic Information

Formula
TbDy2GeSe2
MP-ID
mp-3248615
Elements
4
Sites
6
Density
8.0819
g/cm³
Volume
146.80
ų
Cell a
7.1216
Å
Cell b
7.1216
Å
Cell c
7.1216
Å
α Angle
146.44
°
β Angle
132.11
°
γ Angle
59.75
°
Space Group
Immm
Point Group
-
Crystal System
Orthorhombic
Bravais Lattice
-
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
26.58 3.3534 8.0 (2,1,-1)
26.58 3.3534 8.0 (1,2,-2)
26.60 3.3509 16.7 (1,-1,0)
30.73 2.9095 100.0 (1,2,-1)
30.94 2.8903 49.8 (1,-1,1)
43.99 2.0585 17.9 (3,3,-3)
44.04 2.0562 18.8 (1,-1,-1)
44.17 2.0505 55.3 (2,1,0)
44.17 2.0505 18.4 (1,2,-3)
52.15 1.7540 2.4 (3,3,-2)
52.15 1.7540 2.4 (4,2,-3)
52.18 1.7529 4.0 (0,3,-1)
52.18 1.7529 1.3 (2,1,-3)
52.43 1.7452 1.3 (3,0,0)
52.43 1.7452 1.3 (0,3,-3)
52.44 1.7448 2.7 (2,-2,1)
54.75 1.6767 9.4 (4,2,-2)
54.75 1.6767 9.4 (2,4,-4)
54.79 1.6755 9.9 (2,-2,0)
54.79 1.6755 9.9 (0,0,2)
64.00 1.4547 5.8 (2,4,-2)
64.00 1.4547 5.8 (4,2,-4)
64.48 1.4452 6.0 (2,-2,2)
70.62 1.3338 1.1 (2,-2,-1)
Get direct link

Energy Properties

Formation Energy/atom
-1.82159
eV/atom
Energy/atom
-24.76911
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-
eV/atom
Volume/atom
-
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
0.0000
μB
Mag. Ordering
NM
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
Dy · 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
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.451%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6229
smaller = more stable mixing
VEC
6.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3248615
Reference Citation

The crystal structure and related material properties of TbDy2GeSe2 were obtained from the Materials Project database (MP-ID: mp-3248615, 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_TbDy2GeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12157291
_cell_length_b   7.12157269
_cell_length_c   7.12157188
_cell_angle_alpha   146.43681432
_cell_angle_beta   132.11045058
_cell_angle_gamma   59.74571410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy2GeSe2
_chemical_formula_sum   'Tb1 Dy2 Ge1 Se2'
_cell_volume   146.80079947
_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
  Tb  Tb0  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy1  1  0.34244089  0.34244089  1.00000000  1.0
  Dy  Dy2  1  0.65755911  0.65755911  0.00000000  1.0
  Ge  Ge3  1  0.50000000  0.00000000  0.50000000  1.0
  Se  Se4  1  0.16941884  0.66941884  0.50000000  1.0
  Se  Se5  1  0.83058116  0.33058116  0.50000000  1.0
Get direct link