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Ca5(AlSb3)2

Elasticity Data ELA

MP-ID: mp-8439 · Space group: Pbam (#55)

Basic Information

Formula
Ca5(AlSb3)2
MP-ID
mp-8439
Elements
3
Sites
26
Density
4.2678
g/cm³
Volume
766.43
ų
Cell a
4.4834
Å
Cell b
12.1161
Å
Cell c
14.1092
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.62 9.1920 3.8 (0,1,1)
14.53 6.0965 1.8 (0,1,2)
19.31 4.5960 6.8 (0,2,2)
19.80 4.4834 2.6 (1,0,0)
20.25 4.3844 2.8 (0,1,3)
22.06 4.0296 28.9 (1,1,1)
22.90 3.8828 65.3 (0,3,1)
23.51 3.7839 28.7 (1,0,2)
23.95 3.7150 40.1 (0,2,3)
24.65 3.6119 100.0 (1,1,2)
24.70 3.6038 16.5 (1,2,0)
25.25 3.5273 6.7 (0,0,4)
25.41 3.5050 3.0 (0,3,2)
25.51 3.4917 52.8 (1,2,1)
26.32 3.3867 37.8 (0,1,4)
28.47 3.1346 23.5 (1,1,3)
29.15 3.0640 60.6 (0,3,3)
29.30 3.0483 2.2 (0,2,4)
29.49 3.0290 5.5 (0,4,0)
30.18 2.9615 20.9 (0,4,1)
30.46 2.9351 84.3 (1,3,1)
31.27 2.8606 69.9 (1,2,3)
32.16 2.7833 9.0 (0,4,2)
32.29 2.7722 59.9 (1,0,4)
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Energy Properties

Formation Energy/atom
-0.85934
eV/atom
Energy/atom
-4.11266
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.5392
eV/atom
Volume/atom
29.48
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.155
eV
Direct Gap
Yes
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
39.186
GPa
GVRH
22.791
GPa
Young's Modulus E
57.270
GPa
Poisson Ratio ν
0.256
Pugh Ratio K/G
1.719
Vickers Hardness Est.
3.606
GPa
Ductility
Ductile
Anisotropy
0.179
Lame λ
23.992
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.462
Element Family
PostTransition-Noble
Solute Fraction
0.538
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1790
Homogeneous Poisson ν
0.2560
Debye Temperature
247.4
K
Sound Velocity
2,567.5
m/s
Homogeneity
0.2560

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8439
Reference Citation

The crystal structure and related material properties of Ca5(AlSb3)2 were obtained from the Materials Project database (MP-ID: mp-8439, 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_Ca5(AlSb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48337877
_cell_length_b   12.11608404
_cell_length_c   14.10923850
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5(AlSb3)2
_chemical_formula_sum   'Ca10 Al4 Sb12'
_cell_volume   766.42785935
_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
  Ca  Ca0  1  0.50000000  0.09268821  0.74776437  1.0
  Ca  Ca1  1  0.50000000  0.40731179  0.24776437  1.0
  Ca  Ca2  1  0.50000000  0.32576426  0.51285640  1.0
  Ca  Ca3  1  0.50000000  0.90731179  0.25223563  1.0
  Ca  Ca4  1  0.50000000  0.50000000  -0.00000000  1.0
  Ca  Ca5  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca6  1  0.50000000  0.17423574  0.01285640  1.0
  Ca  Ca7  1  0.50000000  0.82576426  0.98714360  1.0
  Ca  Ca8  1  0.50000000  0.67423574  0.48714360  1.0
  Ca  Ca9  1  0.50000000  0.59268821  0.75223563  1.0
  Al  Al10  1  0.00000000  0.16842621  0.21116050  1.0
  Al  Al11  1  -0.00000000  0.83157379  0.78883950  1.0
  Al  Al12  1  0.00000000  0.66842621  0.28883950  1.0
  Al  Al13  1  0.00000000  0.33157379  0.71116050  1.0
  Sb  Sb14  1  -0.00000000  0.84283830  0.40585726  1.0
  Sb  Sb15  1  0.00000000  0.15716170  0.59414274  1.0
  Sb  Sb16  1  0.00000000  0.65716170  0.90585726  1.0
  Sb  Sb17  1  -0.00000000  0.34283830  0.09414274  1.0
  Sb  Sb18  1  0.50000000  0.33948192  0.82046005  1.0
  Sb  Sb19  1  0.50000000  0.66051808  0.17953995  1.0
  Sb  Sb20  1  0.50000000  0.83948192  0.67953995  1.0
  Sb  Sb21  1  0.50000000  0.16051808  0.32046005  1.0
  Sb  Sb22  1  0.00000000  0.52380125  0.59948857  1.0
  Sb  Sb23  1  0.00000000  0.47619875  0.40051143  1.0
  Sb  Sb24  1  0.00000000  0.02380125  0.90051143  1.0
  Sb  Sb25  1  0.00000000  0.97619875  0.09948857  1.0
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