Navigation

HEAS Data Platform · Materials Science Database

LiBeAs

Elasticity Data ELA

MP-ID: mp-9562 · Space group: P4/nmm (#129)

Basic Information

Formula
LiBeAs
MP-ID
mp-9562
Elements
3
Sites
6
Density
3.5062
g/cm³
Volume
86.08
ų
Cell a
3.7366
Å
Cell b
3.7366
Å
Cell c
6.1651
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.37 6.1651 7.4 (0,0,1)
27.92 3.1955 100.0 (1,0,1)
28.97 3.0826 20.5 (0,0,2)
33.93 2.6422 33.4 (1,1,0)
37.84 2.3778 7.7 (1,0,2)
45.20 2.0061 33.1 (1,1,2)
48.74 1.8683 15.8 (2,0,0)
50.70 1.8007 17.3 (1,0,3)
56.75 1.6221 3.7 (1,1,3)
57.11 1.6129 26.1 (2,1,1)
57.70 1.5977 11.6 (2,0,2)
60.02 1.5413 2.1 (0,0,4)
63.31 1.4691 3.3 (2,1,2)
65.51 1.4248 4.3 (1,0,4)
67.79 1.3824 1.0 (2,0,3)
70.77 1.3313 3.4 (1,1,4)
71.40 1.3211 5.0 (2,2,0)
72.97 1.2965 11.5 (2,1,3)
77.40 1.2330 1.0 (0,0,5)
78.32 1.2209 5.2 (3,0,1)
78.82 1.2143 4.6 (2,2,2)
80.85 1.1889 3.7 (2,0,4)
81.45 1.1816 5.2 (3,1,0)
82.35 1.1709 2.8 (1,0,5)
Get direct link

Energy Properties

Formation Energy/atom
-0.47838
eV/atom
Energy/atom
-3.91787
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.7357
eV/atom
Volume/atom
14.35
ų
c/a Ratio
1.6499

Electronic Properties

Metallic
Non-metal
Band Gap
1.006
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
54.336
GPa
GVRH
35.547
GPa
Young's Modulus E
87.549
GPa
Poisson Ratio ν
0.231
Pugh Ratio K/G
1.529
Vickers Hardness Est.
6.832
GPa
Ductility
Ductile
Anisotropy
1.792
Lame λ
30.638
GPa

Feature Analysis

Composition Overview

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7920
Homogeneous Poisson ν
0.2310
Debye Temperature
771.7
K
Sound Velocity
3,527.4
m/s
Homogeneity
0.2310

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9562
Reference Citation

The crystal structure and related material properties of LiBeAs were obtained from the Materials Project database (MP-ID: mp-9562, 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_LiBeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73657199
_cell_length_b   3.73657199
_cell_length_c   6.16510828
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeAs
_chemical_formula_sum   'Li2 Be2 As2'
_cell_volume   86.07705831
_cell_formula_units_Z   2
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  0.25000000  0.25000000  0.34689442  1.0
  Li  Li1  1  0.75000000  0.75000000  0.65310558  1.0
  Be  Be2  1  0.25000000  0.75000000  0.00000000  1.0
  Be  Be3  1  0.75000000  0.25000000  0.00000000  1.0
  As  As4  1  0.25000000  0.25000000  0.77650437  1.0
  As  As5  1  0.75000000  0.75000000  0.22349563  1.0
Get direct link