Ca

Traditional Materials TRA

MP-ID: mp-1183484 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MP-ID

mp-1183484

Elements

Sites

Density

1.5250

g/cm³

Volume

174.56

Å³

Cell a

3.9576

Cell b

3.9576

Cell c

12.8694

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
26.00	3.4273	3.9	(1,0,-1,0)
26.00	3.4273	7.8	(1,-1,0,0)
26.92	3.3119	21.4	(1,0,-1,1)
26.92	3.3119	42.9	(1,-1,0,1)
27.73	3.2174	52.8	(0,0,0,4)
29.53	3.0250	50.0	(1,0,-1,2)
29.53	3.0250	100.0	(1,-1,0,2)
33.47	2.6777	23.4	(1,0,-1,3)
33.47	2.6777	11.7	(1,-1,0,3)
38.37	2.3457	2.6	(1,0,-1,4)
38.37	2.3457	5.2	(1,-1,0,4)
44.00	2.0581	15.3	(1,0,-1,5)
45.86	1.9788	23.8	(2,-1,-1,0)
45.86	1.9788	11.9	(1,-2,1,0)
50.17	1.8182	30.0	(1,0,-1,6)
53.98	1.6987	2.6	(2,0,-2,1)
53.98	1.6987	2.6	(0,2,-2,1)
53.98	1.6987	2.6	(2,-2,0,1)
54.44	1.6855	27.2	(2,-1,-1,4)
54.44	1.6855	13.6	(1,-2,1,4)
55.49	1.6560	7.2	(2,0,-2,2)
55.49	1.6560	7.2	(0,2,-2,2)
55.49	1.6560	7.2	(2,-2,0,2)
56.83	1.6201	6.6	(1,0,-1,7)

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Energy Properties

Formation Energy/atom

0.00900

eV/atom

Energy/atom

-7.02929

eV/atom

Energy above Hull

0.0090

eV/atom

Uncorrected Energy

-7.0293

eV/atom

Volume/atom

43.64

Å³

c/a Ratio

3.2519

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1403

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000800

μB/Å³

Elastic Properties

Elastic data not available

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

0.567

Family

Pure Metal

Matrix Element

Ca · 1.000

Related Tasks

Related computation task IDs (5)

aaadopcg aaadweck aaaeimem aaaespqp aaafblzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183484

Reference Citation

The crystal structure and related material properties of Ca were obtained from the Materials Project database (MP-ID: mp-1183484, 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   3.95755542
_cell_length_b   3.95755414
_cell_length_c   12.86942104
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998352
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca
_chemical_formula_sum   Ca4
_cell_volume   174.55953806
_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  0.00000000  -0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.33333300  0.66666700  0.24999059  1.0
  Ca  Ca2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ca  Ca3  1  0.66666600  0.33333200  0.75000941  1.0

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