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LiTa3(Ti3B10)2

High-Entropy Materials HEA

MP-ID: mp-3297606 · Space group: P1 (#1)

Basic Information

Formula
LiTa3(Ti3B10)2
MP-ID
mp-3297606
Elements
4
Sites
30
Density
6.7073
g/cm³
Volume
260.75
ų
Cell a
6.0808
Å
Cell b
6.8994
Å
Cell c
7.1900
Å
α Angle
93.18
°
β Angle
102.22
°
γ Angle
116.17
°
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
12.78 6.9252 51.3 (0,0,1)
14.52 6.1021 2.5 (0,1,0)
16.36 5.4195 45.4 (1,-1,0)
16.84 5.2643 5.1 (1,0,0)
17.67 5.0204 26.1 (0,1,-1)
18.29 4.8519 58.6 (1,0,-1)
19.54 4.5419 30.8 (1,-1,-1)
20.97 4.2356 1.2 (0,1,1)
22.01 4.0382 37.4 (1,-1,1)
23.77 3.7426 32.2 (1,0,1)
26.09 3.4155 26.2 (1,-2,0)
26.77 3.3297 23.6 (1,1,-1)
26.83 3.3227 14.4 (1,0,-2)
27.02 3.2999 14.7 (1,1,0)
27.37 3.2582 100.0 (0,1,-2)
28.88 3.0919 20.0 (1,-1,-2)
28.93 3.0866 12.1 (1,-2,1)
29.27 3.0511 7.7 (0,2,0)
29.38 3.0403 1.5 (1,-2,-1)
31.81 2.8136 6.5 (0,1,2)
32.31 2.7707 1.2 (1,1,-2)
32.32 2.7703 1.2 (1,-1,2)
32.93 2.7199 8.5 (1,1,1)
33.06 2.7097 5.9 (2,-2,0)
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Energy Properties

Formation Energy/atom
-0.93794
eV/atom
Energy/atom
-13.36180
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3618
eV/atom
Volume/atom
8.69
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
0.0008
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
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9358
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7805
J/mol·K
Ω Parameter
0.3423
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.738%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2842
smaller = more stable mixing
VEC
3.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.240
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6751
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297606
Reference Citation

The crystal structure and related material properties of LiTa3(Ti3B10)2 were obtained from the Materials Project database (MP-ID: mp-3297606, 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_LiTa3(Ti3B10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08074982
_cell_length_b   6.89942155
_cell_length_c   7.19003231
_cell_angle_alpha   93.18172273
_cell_angle_beta   102.21857259
_cell_angle_gamma   116.17429629
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa3(Ti3B10)2
_chemical_formula_sum   'Li1 Ta3 Ti6 B20'
_cell_volume   260.74547974
_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  0.99963914  0.99981380  0.00375782  1.0
  Ta  Ta1  1  0.49955054  0.99958720  0.99993446  1.0
  Ta  Ta2  1  0.00135274  0.20211248  0.59985102  1.0
  Ta  Ta3  1  0.00035865  0.60181355  0.79930546  1.0
  Ti  Ti4  1  0.50011731  0.79971904  0.39892225  1.0
  Ti  Ti5  1  0.99949118  0.39757869  0.20028436  1.0
  Ti  Ti6  1  0.50017489  0.20064865  0.60020939  1.0
  Ti  Ti7  1  0.99896878  0.79913113  0.40032392  1.0
  Ti  Ti8  1  0.50143389  0.60185346  0.80033554  1.0
  Ti  Ti9  1  0.49894107  0.39820082  0.19957561  1.0
  B  B10  1  0.33324918  0.23385767  0.86861042  1.0
  B  B11  1  0.33404004  0.63077083  0.07085464  1.0
  B  B12  1  0.16770624  0.36394541  0.93893699  1.0
  B  B13  1  0.33109362  0.03248489  0.26736893  1.0
  B  B14  1  0.16502590  0.76601517  0.13561057  1.0
  B  B15  1  0.83462683  0.23138030  0.87039829  1.0
  B  B16  1  0.16649313  0.16610180  0.33012839  1.0
  B  B17  1  0.83284019  0.63399600  0.06703474  1.0
  B  B18  1  0.33453601  0.43398600  0.46441495  1.0
  B  B19  1  0.66645501  0.36790653  0.93343120  1.0
  B  B20  1  0.83465505  0.03230878  0.26474169  1.0
  B  B21  1  0.66796046  0.76545180  0.13391110  1.0
  B  B22  1  0.33479577  0.83654565  0.66118705  1.0
  B  B23  1  0.16855483  0.56951108  0.52892754  1.0
  B  B24  1  0.66469798  0.16520088  0.33400601  1.0
  B  B25  1  0.83152974  0.43492910  0.46159423  1.0
  B  B26  1  0.16613155  0.96793156  0.73355006  1.0
  B  B27  1  0.83256341  0.83357922  0.66769320  1.0
  B  B28  1  0.66526359  0.56768874  0.53061394  1.0
  B  B29  1  0.66775128  0.96595078  0.73448724  1.0
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