Navigation

HEAS Data Platform · Materials Science Database

LiAl11Re2Tc

High-Entropy Materials HEA

MP-ID: mp-3291832 · Space group: P1 (#1)

Basic Information

Formula
LiAl11Re2Tc
MP-ID
mp-3291832
Elements
4
Sites
15
Density
5.6834
g/cm³
Volume
226.19
ų
Cell a
5.1214
Å
Cell b
5.1619
Å
Cell c
9.0184
Å
α Angle
105.53
°
β Angle
88.01
°
γ Angle
100.01
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
10.18 8.6883 100.0 (0,0,1)
17.59 5.0430 45.0 (1,0,0)
18.10 4.9001 46.0 (0,1,0)
18.27 4.8565 5.1 (0,1,-1)
20.25 4.3855 13.8 (1,0,-1)
20.44 4.3442 6.4 (0,0,2)
20.47 4.3380 54.1 (1,0,1)
23.04 3.8595 69.9 (1,-1,0)
23.09 3.8521 67.0 (0,1,1)
23.27 3.8220 51.8 (1,-1,1)
23.48 3.7893 46.4 (0,1,-2)
26.92 3.3120 46.1 (1,0,-2)
27.09 3.2915 3.9 (1,-1,-1)
27.26 3.2712 40.7 (1,0,2)
27.46 3.2478 6.2 (1,1,0)
27.49 3.2448 31.7 (1,1,-1)
27.68 3.2229 1.2 (1,-1,2)
30.88 2.8961 10.0 (0,0,3)
30.93 2.8912 10.6 (0,1,2)
31.13 2.8734 9.2 (1,1,1)
31.20 2.8670 16.5 (1,1,-2)
31.42 2.8469 21.8 (0,1,-3)
34.02 2.6355 1.5 (1,-1,-2)
34.81 2.5769 1.6 (1,-1,3)
Get direct link

Energy Properties

Formation Energy/atom
-0.37102
eV/atom
Energy/atom
-14.18606
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.1861
eV/atom
Volume/atom
15.08
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
0.0001
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
Al · 0.733
Element Family
PostTransition-Noble
Solute Fraction
0.267
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8572
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1265
J/mol·K
Ω Parameter
2.2156
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.623%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2074
smaller = more stable mixing
VEC
3.533
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.304
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6183
SS Former
1
Phase Tendency
SS

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291832
Reference Citation

The crystal structure and related material properties of LiAl11Re2Tc were obtained from the Materials Project database (MP-ID: mp-3291832, 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_LiAl11Re2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12143775
_cell_length_b   5.16187294
_cell_length_c   9.01842002
_cell_angle_alpha   105.53421640
_cell_angle_beta   88.01313093
_cell_angle_gamma   100.01316362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl11Re2Tc
_chemical_formula_sum   'Li1 Al11 Re2 Tc1'
_cell_volume   226.18713103
_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
  Li  Li0  1  0.34728516  0.15559837  0.61484447  1.0
  Al  Al1  1  0.85129440  0.30335391  0.61888150  1.0
  Al  Al2  1  0.15478849  0.69820600  0.38377349  1.0
  Al  Al3  1  0.14355700  0.45462308  0.87783928  1.0
  Al  Al4  1  0.84716033  0.55031822  0.13245457  1.0
  Al  Al5  1  0.01851435  0.98774550  0.98071019  1.0
  Al  Al6  1  0.54484139  0.10920148  0.88619152  1.0
  Al  Al7  1  0.48506353  0.90154953  0.13209647  1.0
  Al  Al8  1  0.57367463  0.33606620  0.36928260  1.0
  Al  Al9  1  0.40316589  0.66635213  0.63360389  1.0
  Al  Al10  1  0.92020936  0.84019550  0.66478135  1.0
  Al  Al11  1  0.04643176  0.13691054  0.30388406  1.0
  Re  Re12  1  0.65956934  0.61182718  0.86758092  1.0
  Re  Re13  1  0.32795646  0.38699423  0.13406978  1.0
  Tc  Tc14  1  0.67648792  0.86105815  0.40000590  1.0
Get direct link