CaC4

Traditional Materials TRA

MP-ID: mp-1022724 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CaC4

MP-ID

mp-1022724

Elements

Sites

Density

2.9366

g/cm³

Volume

49.83

Å³

Cell a

3.5480

Cell b

3.5480

Cell c

3.9585

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

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 18)

2θ	d (Å)	I	hkl
25.10	3.5480	23.0	(1,0,0)
33.93	2.6420	100.0	(1,0,1)
35.79	2.5088	11.5	(1,1,0)
42.67	2.1190	44.1	(1,1,1)
45.85	1.9792	19.6	(0,0,2)
51.52	1.7740	8.5	(2,0,0)
52.98	1.7285	6.5	(1,0,2)
56.88	1.6189	9.1	(2,0,1)
58.14	1.5867	21.3	(2,1,0)
59.49	1.5539	5.2	(1,1,2)
63.13	1.4728	4.4	(2,1,1)
71.41	1.3210	5.7	(2,0,2)
77.03	1.2380	16.6	(2,1,2)
77.12	1.2367	6.5	(1,0,3)
80.29	1.1958	9.7	(2,2,1)
82.62	1.1678	5.0	(1,1,3)
85.74	1.1332	8.7	(3,0,1)
86.81	1.1220	4.1	(3,1,0)

Get direct link

Energy Properties

Formation Energy/atom

0.24349

eV/atom

Energy/atom

-9.12196

eV/atom

Energy above Hull

0.3263

eV/atom

Uncorrected Energy

-7.4577

eV/atom

Volume/atom

9.97

Å³

c/a Ratio

1.1157

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

145.368

GPa

G_VRH

-129.690

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-1.121

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.820

Lame λ

231.828

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.800

Element Family

N/A

Solute Fraction

0.200

Interstitial Fraction

0.800

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.524

Family

Binary Alloy

Matrix Element

C · 0.800

Related Tasks

Related computation task IDs (5)

aaadomrs aaadwdxi aaadxwxm aaaeqmlk aaafbjua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022724

Reference Citation

The crystal structure and related material properties of CaC4 were obtained from the Materials Project database (MP-ID: mp-1022724, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54794600
_cell_length_b   3.54794600
_cell_length_c   3.95847000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC4
_chemical_formula_sum   'Ca1 C4'
_cell_volume   49.82890692
_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  0.00000000  0.00000000  0.50000000  1.0
  C  C1  1  0.20230800  0.50000000  0.00000000  1.0
  C  C2  1  0.50000000  0.20230800  0.00000000  1.0
  C  C3  1  0.50000000  0.79769200  0.00000000  1.0
  C  C4  1  0.79769200  0.50000000  0.00000000  1.0

Get direct link