Ca3Ag8

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-646824 · Space group: Im-3m (#229)

Materials Project API

Basic Information

Formula

Ca3Ag8

MP-ID

mp-646824

Elements

Sites

Density

6.6704

g/cm³

Volume

489.51

Å³

Cell a

8.5993

Cell b

8.5993

Cell c

8.5993

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.61	7.0213	49.8	(1,0,0)
17.87	4.9648	11.3	(1,1,-1)
21.93	4.0537	15.5	(2,0,-1)
28.42	3.1400	1.3	(2,1,-1)
31.20	2.8664	8.1	(3,-1,-1)
33.78	2.6538	29.7	(3,0,-1)
36.19	2.4824	7.0	(2,2,-2)
38.46	2.3404	100.0	(3,0,0)
40.63	2.2203	17.2	(3,1,-1)
40.63	2.2203	17.2	(3,1,-3)
44.71	2.0269	22.1	(4,0,-2)
46.64	1.9474	10.0	(4,0,-1)
53.84	1.7029	1.2	(4,1,-1)
55.53	1.6549	6.2	(5,-1,-1)
57.19	1.6108	9.7	(5,0,-2)
58.82	1.5700	4.7	(4,2,-2)
60.42	1.5322	2.1	(1,0,-5)
60.42	1.5322	1.0	(5,-1,-4)
61.99	1.4969	4.8	(3,-5,-1)
61.99	1.4969	9.6	(5,1,-3)
65.08	1.4332	6.3	(6,-2,-2)
66.60	1.4043	3.4	(6,-1,-3)
68.09	1.3770	1.7	(5,1,-5)
69.57	1.3512	26.5	(6,-1,-1)

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Energy Properties

Formation Energy/atom

-0.21144

eV/atom

Energy/atom

-17.66252

eV/atom

Energy above Hull

0.0368

eV/atom

Uncorrected Energy

-17.6625

eV/atom

Volume/atom

22.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

49.399

GPa

G_VRH

17.366

GPa

Young's Modulus E

46.633

GPa

Poisson Ratio ν

0.343

Pugh Ratio K/G

2.845

Vickers Hardness Est.

0.126

GPa

Ductility

Brittle

Anisotropy

0.583

Lame λ

37.822

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.727

Element Family

N/A

Solute Fraction

0.273

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.862

Family

Binary Alloy

Matrix Element

Ag · 0.727

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5830

Homogeneous Poisson ν

0.3430

Debye Temperature

191.8

Sound Velocity

1,812.3

m/s

Homogeneity

0.3430

Related Tasks

Related computation task IDs (5)

aaadnsey aaadworq aaaemcon aaaetqjb aaafckku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646824

Reference Citation

The crystal structure and related material properties of Ca3Ag8 were obtained from the Materials Project database (MP-ID: mp-646824, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca3Ag8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59924906
_cell_length_b   8.59924941
_cell_length_c   8.59924914
_cell_angle_alpha   109.47122001
_cell_angle_beta   109.47122081
_cell_angle_gamma   109.47121965
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ag8
_chemical_formula_sum   'Ca6 Ag16'
_cell_volume   489.50791840
_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  -0.00000000  0.28281918  0.28281918  1.0
  Ca  Ca1  1  0.71718082  0.00000000  0.71718082  1.0
  Ca  Ca2  1  0.28281918  0.28281918  -0.00000000  1.0
  Ca  Ca3  1  0.71718082  0.71718082  0.00000000  1.0
  Ca  Ca4  1  0.00000000  0.71718082  0.71718082  1.0
  Ca  Ca5  1  0.28281918  0.00000000  0.28281918  1.0
  Ag  Ag6  1  0.66079244  0.00000000  0.33920756  1.0
  Ag  Ag7  1  0.66079244  0.32158489  0.66079244  1.0
  Ag  Ag8  1  -0.00000000  0.66079244  0.33920756  1.0
  Ag  Ag9  1  0.67841511  0.33920756  0.33920756  1.0
  Ag  Ag10  1  0.33920756  0.33920756  0.67841511  1.0
  Ag  Ag11  1  0.00000000  0.33920756  0.66079244  1.0
  Ag  Ag12  1  0.33920756  0.66079244  -0.00000000  1.0
  Ag  Ag13  1  0.66079244  0.66079244  0.32158489  1.0
  Ag  Ag14  1  0.32158489  0.66079244  0.66079244  1.0
  Ag  Ag15  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag16  1  0.66079244  0.33920756  0.00000000  1.0
  Ag  Ag17  1  0.33920756  0.00000000  0.66079244  1.0
  Ag  Ag18  1  0.33920756  0.67841511  0.33920756  1.0
  Ag  Ag19  1  0.50000000  0.50000000  0.50000000  1.0
  Ag  Ag20  1  0.00000000  0.50000000  0.00000000  1.0
  Ag  Ag21  1  0.00000000  0.00000000  0.50000000  1.0

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