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LaMgTl

Elasticity Data ELA

MP-ID: mp-962063 · Space group: F-43m (#216)

Basic Information

Formula
LaMgTl
MP-ID
mp-962063
Elements
3
Sites
3
Density
6.6100
g/cm³
Volume
92.35
ų
Cell a
5.0735
Å
Cell b
5.0735
Å
Cell c
5.0735
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 14)
2θd (Å)Ihkl
21.45 4.1425 7.9 (1,1,1)
24.82 3.5875 91.1 (1,1,0)
35.38 2.5368 100.0 (2,1,1)
41.75 2.1634 4.5 (2,2,1)
43.70 2.0713 27.4 (2,2,2)
50.91 1.7938 17.9 (2,2,0)
55.85 1.6461 2.0 (3,2,2)
57.44 1.6044 37.1 (3,2,1)
63.52 1.4646 36.8 (3,3,2)
67.88 1.3808 1.5 (3,3,3)
74.86 1.2684 11.4 (4,2,2)
78.94 1.2128 1.6 (4,3,2)
80.28 1.1958 17.9 (4,3,3)
85.62 1.1345 16.4 (4,3,1)
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Energy Properties

Formation Energy/atom
-0.08727
eV/atom
Energy/atom
-3.06659
eV/atom
Energy above Hull
0.2745
eV/atom
Uncorrected Energy
-3.0666
eV/atom
Volume/atom
30.78
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.053
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
35.592
GPa
GVRH
12.985
GPa
Young's Modulus E
34.731
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.741
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.327
Lame λ
26.935
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3270
Homogeneous Poisson ν
0.3370
Debye Temperature
149.4
K
Sound Velocity
1,573.2
m/s
Homogeneity
0.3370

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-962063
Reference Citation

The crystal structure and related material properties of LaMgTl were obtained from the Materials Project database (MP-ID: mp-962063, 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_LaMgTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07353641
_cell_length_b   5.07353641
_cell_length_c   5.07353641
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgTl
_chemical_formula_sum   'La1 Mg1 Tl1'
_cell_volume   92.34584219
_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  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl2  1  0.00000000  0.00000000  0.00000000  1.0
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