Ca2Pb

弹性数据 ELA

MP-ID: mp-1009756 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca2Pb

MP-ID

mp-1009756

Elements

Sites

Density

4.3426

g/cm³

Volume

109.88

Å³

Cell a

5.3762

Cell b

5.3762

Cell c

5.3762

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 17)

2θ	d (Å)	I	hkl
20.23	4.3897	100.0	(1,1,1)
23.40	3.8016	17.1	(1,1,0)
33.33	2.6881	89.2	(2,1,1)
39.30	2.2924	57.5	(2,2,1)
41.13	2.1948	6.1	(2,2,2)
47.85	1.9008	16.0	(2,2,0)
52.46	1.7443	25.4	(3,2,2)
53.93	1.7001	8.9	(3,2,1)
59.57	1.5520	33.0	(3,3,2)
63.59	1.4632	19.2	(3,3,3)
70.00	1.3441	10.2	(4,2,2)
73.72	1.2852	19.1	(4,3,2)
74.94	1.2672	4.7	(4,3,3)
79.77	1.2022	14.3	(4,3,1)
83.35	1.1595	7.1	(4,4,3)
84.53	1.1462	3.0	(4,4,2)
89.25	1.0974	3.8	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.53680

eV/atom

Energy/atom

-3.11142

eV/atom

Energy above Hull

0.0141

eV/atom

Uncorrected Energy

-24.1468

eV/atom

Volume/atom

36.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.651

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

28.076

GPa

G_VRH

19.418

GPa

Young's Modulus E

47.340

GPa

Poisson Ratio ν

0.219

Pugh Ratio K/G

1.446

Vickers Hardness Est.

4.367

GPa

Ductility

Ductile

Anisotropy

0.071

Lame λ

15.131

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0710

Homogeneous Poisson ν

0.2190

Debye Temperature

209.7

Sound Velocity

2,339.3

m/s

Homogeneity

0.2190

Related Tasks

Related computation task IDs (5)

aaacimih aaadwkhj aaaelwmj aaaeoomq aaafxezh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009756

Reference Citation

The crystal structure and related material properties of Ca2Pb were obtained from the Materials Project database (MP-ID: mp-1009756, 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

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Raw CIF Data

# generated using pymatgen
data_Ca2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37623677
_cell_length_b   5.37623677
_cell_length_c   5.37623677
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Pb
_chemical_formula_sum   'Ca2 Pb1'
_cell_volume   109.88038276
_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  0.25000000  0.25000000  0.25000000  1.0
  Ca  Ca1  1  0.75000000  0.75000000  0.75000000  1.0
  Pb  Pb2  1  0.00000000  -0.00000000  0.00000000  1.0

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