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HEAS Data Platform · Materials Science Database

LuAsO4

Elasticity Data ELA

MP-ID: mp-7644 · Space group: I4_1/amd (#141)

Basic Information

Formula
LuAsO4
MP-ID
mp-7644
Elements
3
Sites
12
Density
7.0196
g/cm³
Volume
148.50
ų
Cell a
5.7921
Å
Cell b
5.7921
Å
Cell c
5.7921
Å
α Angle
106.75
°
β Angle
106.75
°
γ Angle
115.06
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
19.20 4.6228 12.3 (1,0,0)
19.20 4.6228 12.3 (1,0,-1)
25.78 3.4554 100.0 (1,-1,1)
32.35 2.7677 4.4 (1,0,1)
32.35 2.7677 2.6 (1,-2,1)
34.18 2.6234 57.3 (1,1,0)
34.18 2.6234 19.1 (1,1,-2)
36.78 2.4433 24.4 (2,-2,0)
41.82 2.1602 4.6 (2,-1,1)
41.82 2.1602 4.6 (2,-1,-2)
45.69 1.9856 4.7 (2,1,-1)
45.69 1.9856 1.6 (1,2,-2)
49.78 1.8317 6.6 (1,0,2)
51.08 1.7880 30.5 (2,0,1)
51.08 1.7880 30.5 (3,-1,-2)
53.00 1.7277 15.4 (2,-2,2)
53.20 1.7216 1.4 (1,2,0)
53.20 1.7216 1.0 (0,3,-2)
56.90 1.6184 1.6 (2,-1,2)
59.45 1.5548 4.1 (2,2,-2)
59.85 1.5453 3.7 (3,-3,-1)
59.85 1.5453 11.1 (1,-1,3)
64.59 1.4429 4.4 (1,1,2)
64.59 1.4429 8.8 (4,-2,-1)
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Energy Properties

Formation Energy/atom
-2.85638
eV/atom
Energy/atom
-7.68699
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4386
eV/atom
Volume/atom
12.38
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.557
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
136.399
GPa
GVRH
63.025
GPa
Young's Modulus E
163.840
GPa
Poisson Ratio ν
0.300
Pugh Ratio K/G
2.164
Vickers Hardness Est.
6.151
GPa
Ductility
Brittle
Anisotropy
1.485
Lame λ
94.382
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4850
Homogeneous Poisson ν
0.3000
Homogeneity
0.3000

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7644
Reference Citation

The crystal structure and related material properties of LuAsO4 were obtained from the Materials Project database (MP-ID: mp-7644, 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_LuAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79207699
_cell_length_b   5.79207660
_cell_length_c   5.79207585
_cell_angle_alpha   106.75092296
_cell_angle_beta   106.75093187
_cell_angle_gamma   115.06058020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuAsO4
_chemical_formula_sum   'Lu2 As2 O8'
_cell_volume   148.50449003
_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
  Lu  Lu0  1  0.12500000  0.87500000  0.25000000  1.0
  Lu  Lu1  1  0.87500000  0.12500000  0.75000000  1.0
  As  As2  1  0.37500000  0.62500000  0.75000000  1.0
  As  As3  1  0.62500000  0.37500000  0.25000000  1.0
  O  O4  1  0.80446884  0.73868893  0.43422009  1.0
  O  O5  1  0.37024775  0.80446884  0.56577991  1.0
  O  O6  1  0.73868893  0.80446884  0.93422009  1.0
  O  O7  1  0.80446884  0.37024775  0.06577991  1.0
  O  O8  1  0.62975225  0.19553116  0.43422009  1.0
  O  O9  1  0.19553116  0.26131107  0.56577991  1.0
  O  O10  1  0.19553116  0.62975225  0.93422009  1.0
  O  O11  1  0.26131107  0.19553116  0.06577991  1.0
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