Ca

Traditional Materials TRA

MP-ID: mp-1008498 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

MP-ID

mp-1008498

Elements

Sites

Density

1.4401

g/cm³

Volume

184.86

Å³

Cell a

6.6603

Cell b

6.2324

Cell c

6.2324

α Angle

73.47

β Angle

57.71

γ Angle

57.71

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
16.83	5.2683	17.0	(0,0,1)
16.83	5.2683	17.0	(0,1,0)
23.87	3.7278	39.5	(0,1,-1)
23.90	3.7228	40.0	(0,1,1)
26.77	3.3301	100.0	(2,1,1)
29.98	2.9809	40.2	(1,1,-1)
29.98	2.9809	40.2	(1,-1,1)
29.98	2.9808	40.2	(1,0,2)
29.98	2.9808	40.2	(1,2,0)
30.00	2.9791	39.7	(1,0,-1)
30.00	2.9790	39.7	(1,-1,0)
30.00	2.9788	39.7	(1,1,2)
30.00	2.9788	39.7	(1,2,1)
31.79	2.8150	3.3	(2,1,0)
31.79	2.8150	3.3	(2,0,1)
31.79	2.8148	6.5	(2,2,1)
34.03	2.6342	4.4	(0,0,2)
34.03	2.6342	4.4	(0,2,0)
36.17	2.4835	12.5	(2,2,0)
36.17	2.4835	12.5	(2,0,2)
36.19	2.4822	12.7	(2,0,0)
36.19	2.4819	12.7	(2,2,2)
38.18	2.3573	8.3	(0,1,-2)
38.18	2.3573	8.3	(0,2,-1)

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Energy Properties

Formation Energy/atom

0.17957

eV/atom

Energy/atom

-6.85872

eV/atom

Energy above Hull

0.1796

eV/atom

Uncorrected Energy

-6.8587

eV/atom

Volume/atom

46.21

Å³

c/a Ratio

0.9358

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

12.196

GPa

G_VRH

-64.248

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-0.190

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-83.549

Lame λ

55.028

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.453

Family

Pure Metal

Matrix Element

Ca · 1.000

Related Tasks

Related computation task IDs (5)

aaacirhl aaadutsh aaaelvly aaaeogaz aaafsids

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008498

Reference Citation

The crystal structure and related material properties of Ca were obtained from the Materials Project database (MP-ID: mp-1008498, 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_Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66028623
_cell_length_b   6.23236203
_cell_length_c   6.23236468
_cell_angle_alpha   73.47219737
_cell_angle_beta   57.70601664
_cell_angle_gamma   57.70595225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca
_chemical_formula_sum   Ca4
_cell_volume   184.85785069
_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  0.17084418  0.15874759  0.49957835  1.0
  Ca  Ca1  1  0.82915582  0.84125241  0.50042165  1.0
  Ca  Ca2  1  0.32915582  0.50042165  0.84125041  1.0
  Ca  Ca3  1  0.67084418  0.49957835  0.15874959  1.0

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