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LaTa3(CrH6)2

High-Entropy Materials HEA

MP-ID: mp-3294147 · Space group: P6/mmm (#191)

Basic Information

Formula
LaTa3(CrH6)2
MP-ID
mp-3294147
Elements
4
Sites
18
Density
8.5760
g/cm³
Volume
154.48
ų
Cell a
6.0761
Å
Cell b
6.0761
Å
Cell c
4.8317
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
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
16.85 5.2621 16.1 (1,0,-1,0)
18.36 4.8317 37.1 (0,0,0,1)
25.02 3.5590 29.5 (1,0,-1,1)
25.02 3.5590 59.1 (1,-1,0,1)
29.40 3.0380 1.2 (2,-1,-1,0)
34.08 2.6310 36.8 (2,0,-2,0)
34.08 2.6310 73.5 (2,-2,0,0)
34.89 2.5719 100.0 (2,-1,-1,1)
37.22 2.4159 45.4 (0,0,0,2)
38.98 2.3107 28.0 (2,0,-2,1)
38.98 2.3107 56.0 (2,-2,0,1)
41.11 2.1955 2.1 (1,0,-1,2)
41.11 2.1955 1.0 (0,1,-1,2)
45.61 1.9889 1.3 (3,-1,-2,0)
49.56 1.8392 19.2 (3,-1,-2,1)
49.56 1.8392 9.6 (2,-3,1,1)
51.35 1.7795 73.5 (2,0,-2,2)
55.75 1.6487 8.4 (3,0,-3,1)
55.76 1.6487 16.8 (3,-3,0,1)
57.20 1.6106 2.0 (0,0,0,3)
60.08 1.5400 8.2 (1,0,-1,3)
60.27 1.5355 1.5 (3,-2,-1,2)
61.00 1.5190 22.4 (4,-2,-2,0)
61.00 1.5190 11.2 (2,-4,2,0)
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Energy Properties

Formation Energy/atom
-0.28316
eV/atom
Energy/atom
-14.01252
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.0125
eV/atom
Volume/atom
8.58
ų
c/a Ratio
0.7952

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.0859
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.045870
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9736
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0949
J/mol·K
Ω Parameter
139.5621
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
90.059%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3532
smaller = more stable mixing
VEC
2.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.050
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7023
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3294147
Reference Citation

The crystal structure and related material properties of LaTa3(CrH6)2 were obtained from the Materials Project database (MP-ID: mp-3294147, 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_LaTa3(CrH6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07608675
_cell_length_b   6.07608508
_cell_length_c   4.83169317
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999301
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTa3(CrH6)2
_chemical_formula_sum   'La1 Ta3 Cr2 H12'
_cell_volume   154.48197793
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.00000000  0.50000000  1.0
  Ta  Ta2  1  0.00000000  0.50000000  0.50000000  1.0
  Ta  Ta3  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr4  1  0.66666700  0.33333300  0.00000000  1.0
  Cr  Cr5  1  0.33333300  0.66666700  0.00000000  1.0
  H  H6  1  0.79764531  0.59529261  0.73422256  1.0
  H  H7  1  0.20235469  0.40470739  0.26577744  1.0
  H  H8  1  0.20235469  0.79764531  0.26577744  1.0
  H  H9  1  0.79764531  0.20235469  0.26577744  1.0
  H  H10  1  0.59529261  0.79764531  0.26577744  1.0
  H  H11  1  0.40470739  0.20235469  0.26577744  1.0
  H  H12  1  0.40470739  0.20235469  0.73422256  1.0
  H  H13  1  0.20235469  0.40470739  0.73422256  1.0
  H  H14  1  0.79764531  0.20235469  0.73422256  1.0
  H  H15  1  0.59529261  0.79764531  0.73422256  1.0
  H  H16  1  0.79764531  0.59529261  0.26577744  1.0
  H  H17  1  0.20235469  0.79764531  0.73422256  1.0
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