BeC2

弹性数据 ELA

MP-ID: mp-1001023 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

BeC2

MP-ID

mp-1001023

Elements

Sites

Density

1.8785

g/cm³

Volume

58.40

Å³

Cell a

3.3602

Cell b

3.3602

Cell c

5.1724

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

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 17)

2θ	d (Å)	I	hkl
31.76	2.8178	49.9	(1,0,1)
34.69	2.5862	100.0	(0,0,2)
37.87	2.3761	48.7	(1,1,0)
41.84	2.1591	35.4	(1,1,1)
52.28	1.7497	30.0	(1,1,2)
54.63	1.6801	1.2	(2,0,0)
60.34	1.5340	2.8	(1,0,3)
61.73	1.5027	13.7	(2,1,0)
64.58	1.4431	7.8	(2,1,1)
66.35	1.4089	1.6	(2,0,2)
67.07	1.3955	5.5	(1,1,3)
72.79	1.2993	15.1	(2,1,2)
73.19	1.2931	6.6	(0,0,4)
83.49	1.1579	9.4	(2,2,1)
85.49	1.1358	6.7	(1,1,4)
85.77	1.1328	3.9	(2,1,3)
89.53	1.0947	11.9	(3,0,1)

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Energy Properties

Formation Energy/atom

0.84922

eV/atom

Energy/atom

-6.55124

eV/atom

Energy above Hull

0.9645

eV/atom

Uncorrected Energy

-6.5512

eV/atom

Volume/atom

9.73

Å³

c/a Ratio

1.5393

Electronic Properties

Metallic

Non-metal

Band Gap

1.670

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

81.201

GPa

G_VRH

44.943

GPa

Young's Modulus E

113.828

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.807

Vickers Hardness Est.

6.274

GPa

Ductility

Brittle

Anisotropy

9.004

Lame λ

51.239

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

9.0040

Homogeneous Poisson ν

0.2660

Debye Temperature

758.5

Sound Velocity

5,440.9

m/s

Homogeneity

0.2660

Related Tasks

Related computation task IDs (5)

aaadmghf aaadvzvy aaadybpu aaaeouqj aaafsgwv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001023

Reference Citation

The crystal structure and related material properties of BeC2 were obtained from the Materials Project database (MP-ID: mp-1001023, 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_BeC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36023800
_cell_length_b   3.36023800
_cell_length_c   5.17235300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeC2
_chemical_formula_sum   'Be2 C4'
_cell_volume   58.40206918
_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
  Be  Be0  1  0.50000000  0.50000000  0.00000000  1.0
  Be  Be1  1  0.00000000  0.00000000  0.50000000  1.0
  C  C2  1  0.86783200  0.86783200  0.00000000  1.0
  C  C3  1  0.63216800  0.36783200  0.50000000  1.0
  C  C4  1  0.13216800  0.13216800  0.00000000  1.0
  C  C5  1  0.36783200  0.63216800  0.50000000  1.0

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