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HEAS Data Platform · Materials Science Database

Ca4As2O

Elasticity Data ELA

MP-ID: mp-8789 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4As2O
MP-ID
mp-8789
Elements
3
Sites
7
Density
3.4019
g/cm³
Volume
159.20
ų
Cell a
4.5461
Å
Cell b
4.5461
Å
Cell c
8.3470
Å
α Angle
105.80
°
β Angle
105.80
°
γ Angle
90.00
°
Space Group
I4/mmm
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
11.49 7.7032 8.7 (0,0,1)
20.37 4.3602 12.4 (1,0,0)
23.09 3.8516 8.0 (0,0,2)
26.18 3.4040 7.7 (1,0,1)
26.18 3.4040 7.7 (1,0,-2)
27.75 3.2146 49.7 (1,-1,0)
30.12 2.9666 38.7 (1,-1,1)
30.12 2.9666 12.9 (1,1,-2)
34.94 2.5677 28.6 (0,0,3)
35.19 2.5506 30.7 (1,0,2)
36.40 2.4680 100.0 (1,1,1)
39.65 2.2730 72.4 (2,0,-1)
44.97 2.0156 3.4 (2,-1,0)
45.20 2.0063 4.3 (1,1,2)
45.20 2.0063 1.4 (1,1,-4)
45.80 1.9810 5.0 (1,0,3)
45.80 1.9810 5.0 (1,0,-4)
46.38 1.9576 4.2 (2,0,1)
46.38 1.9576 1.4 (2,0,-3)
47.20 1.9258 5.4 (0,0,4)
48.14 1.8903 3.8 (2,-1,1)
48.14 1.8903 2.3 (2,-1,-2)
53.87 1.7020 22.2 (2,0,2)
53.87 1.7020 7.4 (2,0,-4)
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Energy Properties

Formation Energy/atom
-1.80961
eV/atom
Energy/atom
-4.99684
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.0228
eV/atom
Volume/atom
22.74
ų
c/a Ratio
1.8361

Electronic Properties

Metallic
Non-metal
Band Gap
1.212
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
56.917
GPa
GVRH
40.920
GPa
Young's Modulus E
99.028
GPa
Poisson Ratio ν
0.210
Pugh Ratio K/G
1.391
Vickers Hardness Est.
8.922
GPa
Ductility
Ductile
Anisotropy
0.078
Lame λ
29.637
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.571
Element Family
Alkali-AlkEarth
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0780
Homogeneous Poisson ν
0.2100
Debye Temperature
510.2
K
Sound Velocity
3,833.0
m/s
Homogeneity
0.2100

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8789
Reference Citation

The crystal structure and related material properties of Ca4As2O were obtained from the Materials Project database (MP-ID: mp-8789, 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_Ca4As2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54608859
_cell_length_b   4.54608904
_cell_length_c   8.34704094
_cell_angle_alpha   105.80220579
_cell_angle_beta   105.80220121
_cell_angle_gamma   90.00000398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4As2O
_chemical_formula_sum   'Ca4 As2 O1'
_cell_volume   159.20191507
_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
  Ca  Ca0  1  0.67139680  0.67139680  0.34279360  1.0
  Ca  Ca1  1  0.32860320  0.32860320  0.65720640  1.0
  Ca  Ca2  1  0.50000000  -0.00000000  -0.00000000  1.0
  Ca  Ca3  1  -0.00000000  0.50000000  -0.00000000  1.0
  As  As4  1  0.86314396  0.86314396  0.72628793  1.0
  As  As5  1  0.13685604  0.13685604  0.27371207  1.0
  O  O6  1  0.50000000  0.50000000  -0.00000000  1.0
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