BaC2

Elasticity Data ELA

MP-ID: mp-10293 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

BaC2

MP-ID

mp-10293

Elements

Sites

Density

3.7411

g/cm³

Volume

143.23

Å³

Cell a

4.5142

Cell b

4.5142

Cell c

8.3407

α Angle

72.96

β Angle

72.96

γ Angle

63.89

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
22.34	3.9789	18.5	(1,0,0)
22.72	3.9137	49.2	(0,0,2)
23.06	3.8573	79.4	(1,0,1)
24.77	3.5947	36.6	(1,1,0)
27.01	3.3012	100.0	(1,0,-1)
27.28	3.2691	57.1	(1,1,2)
28.78	3.1024	7.3	(1,0,2)
35.10	2.5565	8.2	(1,0,-2)
37.43	2.4026	37.2	(1,0,3)
37.66	2.3886	11.1	(1,-1,0)
39.44	2.2846	17.2	(1,-1,1)
39.46	2.2835	19.4	(1,1,-2)
40.06	2.2506	33.8	(2,1,1)
41.33	2.1844	4.7	(2,1,2)
42.19	2.1421	3.9	(2,1,0)
44.41	2.0398	10.3	(1,1,4)
44.43	2.0389	10.7	(1,-1,2)
44.81	2.0227	9.5	(2,0,1)
45.05	2.0126	16.6	(1,0,-3)
45.60	1.9895	9.6	(2,0,0)
45.76	1.9828	15.0	(2,1,3)
46.40	1.9569	10.5	(0,0,4)
47.12	1.9287	11.2	(2,0,2)
47.33	1.9206	12.9	(2,1,-1)

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Energy Properties

Formation Energy/atom

0.08324

eV/atom

Energy/atom

-6.71040

eV/atom

Energy above Hull

0.1468

eV/atom

Uncorrected Energy

-6.7104

eV/atom

Volume/atom

23.87

Å³

c/a Ratio

1.8477

Electronic Properties

Metallic

Non-metal

Band Gap

2.129

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

40.469

GPa

G_VRH

19.114

GPa

Young's Modulus E

49.542

GPa

Poisson Ratio ν

0.296

Pugh Ratio K/G

2.117

Vickers Hardness Est.

1.672

GPa

Ductility

Brittle

Anisotropy

1.279

Lame λ

27.726

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2790

Homogeneous Poisson ν

0.2960

Debye Temperature

492.2

Sound Velocity

2,523.5

m/s

Homogeneity

0.2960

Related Tasks

Related computation task IDs (5)

aaabndae aaadstou aaadxiyg aaaenbcy aaafijzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10293

Reference Citation

The crystal structure and related material properties of BaC2 were obtained from the Materials Project database (MP-ID: mp-10293, 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_BaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51420418
_cell_length_b   4.51420418
_cell_length_c   8.34073337
_cell_angle_alpha   72.95703278
_cell_angle_beta   72.95703278
_cell_angle_gamma   63.89416461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaC2
_chemical_formula_sum   'Ba2 C4'
_cell_volume   143.23446743
_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
  Ba  Ba0  1  0.18979000  0.81021000  0.25000000  1.0
  Ba  Ba1  1  0.81021000  0.18979000  0.75000000  1.0
  C  C2  1  0.41402800  0.10672200  0.44552700  1.0
  C  C3  1  0.89327800  0.58597200  0.05447300  1.0
  C  C4  1  0.10672200  0.41402800  0.94552700  1.0
  C  C5  1  0.58597200  0.89327800  0.55447300  1.0

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