CaC2

弹性数据 ELA

MP-ID: mp-642822 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CaC2

MP-ID

mp-642822

Elements

Sites

Density

2.1835

g/cm³

Volume

194.99

Å³

Cell a

6.6960

Cell b

7.7441

Cell c

4.0570

α Angle

79.02

β Angle

88.07

γ Angle

70.84

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
24.79	3.5909	34.5	(0,2,0)
25.55	3.4869	29.4	(1,1,1)
26.83	3.3227	4.4	(2,1,0)
26.84	3.3223	1.1	(1,0,1)
28.23	3.1611	14.7	(2,0,0)
28.78	3.1025	14.2	(1,1,-1)
29.10	3.0689	100.0	(1,-1,-1)
30.96	2.8886	96.2	(2,2,0)
33.25	2.6945	94.6	(1,-1,1)
36.55	2.4582	1.6	(1,-2,-1)
38.39	2.3449	27.7	(1,3,1)
39.04	2.3070	5.3	(2,3,0)
43.93	2.0611	25.8	(2,-2,0)
45.58	1.9904	25.9	(0,0,2)
45.98	1.9737	27.6	(1,3,-1)
46.15	1.9670	25.4	(3,1,1)
46.29	1.9612	4.5	(3,2,1)
46.63	1.9478	17.3	(1,-3,-1)
47.25	1.9238	22.0	(3,1,-1)
47.85	1.9008	15.3	(0,2,2)
48.23	1.8870	4.5	(3,0,-1)
49.48	1.8420	9.0	(2,4,0)
49.57	1.8390	1.4	(3,0,1)
49.80	1.8308	2.2	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.11347

eV/atom

Energy/atom

-9.09106

eV/atom

Energy above Hull

0.0246

eV/atom

Uncorrected Energy

-6.7964

eV/atom

Volume/atom

16.25

Å³

c/a Ratio

0.6059

Electronic Properties

Metallic

Non-metal

Band Gap

2.506

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

58.929

GPa

G_VRH

20.203

GPa

Young's Modulus E

54.393

GPa

Poisson Ratio ν

0.346

Pugh Ratio K/G

2.917

Vickers Hardness Est.

0.317

GPa

Ductility

Brittle

Anisotropy

2.808

Lame λ

45.460

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

2.8080

Homogeneous Poisson ν

0.3460

Debye Temperature

401.7

Sound Velocity

3,418.2

m/s

Homogeneity

0.3460

Related Tasks

Related computation task IDs (6)

aaadmrbz aaadsucr aaaefosv aaaekvtg aaaeuopy aaafcaya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642822

Reference Citation

The crystal structure and related material properties of CaC2 were obtained from the Materials Project database (MP-ID: mp-642822, 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_CaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69598787
_cell_length_b   7.74406682
_cell_length_c   4.05699111
_cell_angle_alpha   79.01721744
_cell_angle_beta   88.07361975
_cell_angle_gamma   70.84437664
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC2
_chemical_formula_sum   'Ca4 C8'
_cell_volume   194.98932755
_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  0.47933820  0.24750950  0.25380395  1.0
  Ca  Ca1  1  0.52066180  0.75249050  0.74619605  1.0
  Ca  Ca2  1  0.02072529  0.75244244  0.24628580  1.0
  Ca  Ca3  1  0.97927471  0.24755756  0.75371420  1.0
  C  C4  1  0.79609087  0.93981746  0.66470179  1.0
  C  C5  1  0.20390913  0.06018254  0.33529821  1.0
  C  C6  1  0.70396155  0.06014515  0.83547778  1.0
  C  C7  1  0.29603845  0.93985485  0.16452222  1.0
  C  C8  1  0.25828614  0.56600163  0.81013360  1.0
  C  C9  1  0.74171386  0.43399837  0.18986640  1.0
  C  C10  1  0.24175227  0.43392188  0.68991817  1.0
  C  C11  1  0.75824773  0.56607812  0.31008183  1.0

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