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CaAgP

Elasticity Data ELA

MP-ID: mp-12277 · Space group: P-62m (#189)

Basic Information

Formula
CaAgP
MP-ID
mp-12277
Elements
3
Sites
9
Density
4.9623
g/cm³
Volume
179.62
ų
Cell a
7.0297
Å
Cell b
7.0297
Å
Cell c
4.1971
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
14.55 6.0879 7.6 (1,0,-1,0)
14.55 6.0879 15.2 (1,-1,0,0)
21.17 4.1971 30.7 (0,0,0,1)
25.34 3.5148 18.2 (2,-1,-1,0)
25.34 3.5148 9.1 (1,-2,1,0)
25.78 3.4555 11.3 (1,0,-1,1)
33.25 2.6947 100.0 (2,-1,-1,1)
36.46 2.4641 16.8 (2,0,-2,1)
36.46 2.4641 33.7 (2,-2,0,1)
39.15 2.3010 9.9 (3,-1,-2,0)
39.15 2.3010 29.8 (3,-2,-1,0)
39.15 2.3010 19.9 (2,-3,1,0)
43.11 2.0986 24.7 (0,0,0,2)
44.65 2.0293 5.0 (3,0,-3,0)
44.65 2.0293 10.0 (3,-3,0,0)
44.93 2.0177 29.5 (3,-1,-2,1)
44.93 2.0177 14.7 (2,-3,1,1)
45.73 1.9840 2.6 (1,0,-1,2)
49.92 1.8270 1.1 (3,0,-3,1)
49.92 1.8270 2.2 (3,-3,0,1)
50.66 1.8018 8.3 (2,-1,-1,2)
54.33 1.6885 1.1 (4,-1,-3,0)
54.33 1.6885 2.2 (4,-3,-1,0)
56.79 1.6210 1.6 (4,-2,-2,1)
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Energy Properties

Formation Energy/atom
-0.85881
eV/atom
Energy/atom
-13.32423
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3242
eV/atom
Volume/atom
19.96
ų
c/a Ratio
0.5971

Electronic Properties

Metallic
Non-metal
Band Gap
0.007
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
67.623
GPa
GVRH
41.180
GPa
Young's Modulus E
102.694
GPa
Poisson Ratio ν
0.247
Pugh Ratio K/G
1.642
Vickers Hardness Est.
6.854
GPa
Ductility
Ductile
Anisotropy
0.005
Lame λ
40.170
GPa

Feature Analysis

Composition Overview

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0050
Homogeneous Poisson ν
0.2470
Debye Temperature
350.8
K
Sound Velocity
3,197.0
m/s
Homogeneity
0.2470

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12277
Reference Citation

The crystal structure and related material properties of CaAgP were obtained from the Materials Project database (MP-ID: mp-12277, 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_CaAgP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02965944
_cell_length_b   7.02965770
_cell_length_c   4.19710426
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgP
_chemical_formula_sum   'Ca3 Ag3 P3'
_cell_volume   179.61759693
_cell_formula_units_Z   3
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  0.58838669  -0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.41161331  0.41161331  0.50000000  1.0
  Ca  Ca2  1  0.00000000  0.58838669  0.50000000  1.0
  Ag  Ag3  1  0.25246970  -0.00000000  0.00000000  1.0
  Ag  Ag4  1  0.74753030  0.74753030  0.00000000  1.0
  Ag  Ag5  1  0.00000000  0.25246970  -0.00000000  1.0
  P  P6  1  0.00000000  -0.00000000  0.50000000  1.0
  P  P7  1  0.33333300  0.66666700  0.00000000  1.0
  P  P8  1  0.66666700  0.33333300  0.00000000  1.0
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