Ca(BC)2

Elasticity Data ELA

MP-ID: mp-10289 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ca(BC)2

MP-ID

mp-10289

Elements

Sites

Density

2.6871

g/cm³

Volume

105.94

Å³

Cell a

5.2935

Cell b

5.2935

Cell c

5.2935

α Angle

91.19

β Angle

119.31

γ Angle

119.31

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
23.52	3.7818	33.8	(0,1,-1)
33.51	2.6741	7.8	(1,-1,1)
33.51	2.6741	7.8	(1,1,-1)
33.88	2.6462	100.0	(1,0,-2)
41.66	2.1681	12.4	(0,0,2)
41.66	2.1681	37.3	(0,2,0)
48.12	1.8909	11.7	(0,2,-2)
49.20	1.8520	14.7	(2,-2,-2)
54.24	1.6913	20.1	(1,2,-2)
54.24	1.6913	6.7	(2,1,-1)
54.49	1.6841	2.8	(1,1,-3)
54.49	1.6841	8.3	(1,1,1)
55.23	1.6632	3.4	(2,-1,-3)
55.23	1.6632	3.4	(2,-3,-1)
60.15	1.5385	1.7	(0,1,-3)
60.15	1.5385	5.0	(2,1,-3)
60.84	1.5225	1.4	(1,-1,-3)
60.84	1.5225	4.1	(1,-3,-1)
71.28	1.3231	3.2	(2,0,-4)
71.28	1.3231	3.2	(2,-4,0)
75.61	1.2576	2.8	(1,-1,3)
75.61	1.2576	8.5	(3,1,-3)
76.24	1.2489	4.3	(1,0,-4)
76.24	1.2489	13.0	(3,0,-4)

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Energy Properties

Formation Energy/atom

-0.42951

eV/atom

Energy/atom

-8.75461

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.7546

eV/atom

Volume/atom

10.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.469

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

135.308

GPa

G_VRH

95.251

GPa

Young's Modulus E

231.444

GPa

Poisson Ratio ν

0.215

Pugh Ratio K/G

1.421

Vickers Hardness Est.

16.068

GPa

Ductility

Ductile

Anisotropy

2.565

Lame λ

71.807

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.800

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.5650

Homogeneous Poisson ν

0.2150

Debye Temperature

892.2

Sound Velocity

6,583.5

m/s

Homogeneity

0.2150

Related Tasks

Related computation task IDs (6)

aaabnkxt aaacmxdp aaadtabc aaaemifs aaaeutzm aaafdejb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10289

Reference Citation

The crystal structure and related material properties of Ca(BC)2 were obtained from the Materials Project database (MP-ID: mp-10289, 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(BC)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29346092
_cell_length_b   5.29346108
_cell_length_c   5.29346151
_cell_angle_alpha   91.19134948
_cell_angle_beta   119.31457234
_cell_angle_gamma   119.31457466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BC)2
_chemical_formula_sum   'Ca2 B4 C4'
_cell_volume   105.94460190
_cell_formula_units_Z   2
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  0.75000000  0.75000000  1.0
  Ca  Ca1  1  -0.00000000  0.25000000  0.25000000  1.0
  B  B2  1  0.22300861  0.36150430  0.86150430  1.0
  B  B3  1  0.50000000  0.86150430  0.63849570  1.0
  B  B4  1  0.50000000  0.13849570  0.36150430  1.0
  B  B5  1  0.77699139  0.63849570  0.13849570  1.0
  C  C6  1  0.50000000  0.65963272  0.84036728  1.0
  C  C7  1  0.81926344  0.15963272  0.65963272  1.0
  C  C8  1  0.50000000  0.34036728  0.15963272  1.0
  C  C9  1  0.18073656  0.84036728  0.34036728  1.0

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