CaCd2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1078 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaCd2

MP-ID

mp-1078

Elements

Sites

Density

5.8520

g/cm³

Volume

300.67

Å³

Cell a

6.0380

Cell b

6.0380

Cell c

9.5229

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.96	5.2291	50.4	(1,0,-1,0)
18.64	4.7615	26.7	(0,0,0,2)
19.37	4.5835	31.9	(1,0,-1,1)
25.30	3.5206	1.2	(0,1,-1,2)
25.30	3.5206	2.4	(1,0,-1,2)
29.59	3.0190	7.0	(2,-1,-1,0)
33.01	2.7135	41.8	(1,0,-1,3)
34.30	2.6145	6.3	(2,0,-2,0)
35.20	2.5497	100.0	(2,-1,-1,2)
35.61	2.5212	40.3	(0,2,-2,1)
35.61	2.5212	80.6	(2,0,-2,1)
37.79	2.3807	34.9	(0,0,0,4)
39.31	2.2918	19.0	(0,2,-2,2)
39.31	2.2918	38.0	(2,0,-2,2)
41.68	2.1667	18.7	(1,0,-1,4)
44.92	2.0181	31.8	(2,0,-2,3)
45.92	1.9764	2.1	(1,-3,2,0)
45.92	1.9764	10.4	(3,-1,-2,0)
46.95	1.9352	3.2	(3,-1,-2,1)
54.71	1.6778	14.6	(3,-1,-2,3)
56.20	1.6368	16.3	(3,-3,0,2)
56.20	1.6368	8.2	(3,0,-3,2)
58.12	1.5872	3.5	(0,0,0,6)
60.10	1.5394	31.3	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.30078

eV/atom

Energy/atom

-1.60932

eV/atom

Energy above Hull

0.0050

eV/atom

Uncorrected Energy

-16.1123

eV/atom

Volume/atom

25.06

Å³

c/a Ratio

1.5772

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

39.906

GPa

G_VRH

23.145

GPa

Young's Modulus E

58.186

GPa

Poisson Ratio ν

0.257

Pugh Ratio K/G

1.724

Vickers Hardness Est.

3.644

GPa

Ductility

Ductile

Anisotropy

0.065

Lame λ

24.476

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Binary Alloy

Matrix Element

Cd · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0650

Homogeneous Poisson ν

0.2570

Debye Temperature

224.8

Sound Velocity

2,209.7

m/s

Homogeneity

0.2570

Related Tasks

Related computation task IDs (5)

aaadnfux aaadssvb aaaeljdm aaaeugbe aaafjewz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078

Reference Citation

The crystal structure and related material properties of CaCd2 were obtained from the Materials Project database (MP-ID: mp-1078, 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_CaCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03798611
_cell_length_b   6.03798704
_cell_length_c   9.52293956
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000054
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2
_chemical_formula_sum   'Ca4 Cd8'
_cell_volume   300.66712396
_cell_formula_units_Z   4
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  0.33333300  0.66666700  0.06020152  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.56020152  1.0
  Ca  Ca2  1  0.66666700  0.33333300  0.93979848  1.0
  Ca  Ca3  1  0.33333300  0.66666700  0.43979848  1.0
  Cd  Cd4  1  0.00000000  -0.00000000  0.00000000  1.0
  Cd  Cd5  1  0.00000000  -0.00000000  0.50000000  1.0
  Cd  Cd6  1  0.34140217  0.17070058  0.25000000  1.0
  Cd  Cd7  1  0.17070058  0.34140217  0.75000000  1.0
  Cd  Cd8  1  0.17070058  0.82929942  0.75000000  1.0
  Cd  Cd9  1  0.82929942  0.17070058  0.25000000  1.0
  Cd  Cd10  1  0.82929942  0.65859783  0.25000000  1.0
  Cd  Cd11  1  0.65859783  0.82929942  0.75000000  1.0

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