Ca(InN)2

Elasticity Data ELA

MP-ID: mp-1029479 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca(InN)2

MP-ID

mp-1029479

Elements

Sites

Density

6.2433

g/cm³

Volume

79.19

Å³

Cell a

3.4211

Cell b

3.4172

Cell c

8.0528

α Angle

90.00

β Angle

101.97

γ Angle

119.96

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
11.32	7.8186	85.5	(0,0,1)
22.75	3.9093	38.5	(0,0,2)
30.42	2.9383	7.1	(1,-1,0)
30.42	2.9383	7.1	(0,1,0)
30.42	2.9382	10.7	(1,0,-1)
31.08	2.8777	60.9	(1,0,0)
31.18	2.8683	56.5	(1,-1,-1)
31.18	2.8683	56.5	(0,1,-1)
33.88	2.6461	64.9	(1,-1,1)
33.88	2.6461	64.9	(0,1,1)
33.98	2.6386	58.8	(1,0,-2)
34.41	2.6062	100.0	(0,0,3)
35.74	2.5126	84.8	(1,0,1)
35.92	2.5002	89.8	(1,-1,-2)
35.92	2.5002	89.8	(0,1,-2)
40.60	2.2220	29.4	(1,-1,2)
40.60	2.2220	29.4	(0,1,2)
40.77	2.2133	30.3	(1,0,-3)
43.27	2.0908	7.2	(1,0,2)
43.51	2.0800	10.2	(1,-1,-3)
46.46	1.9547	4.3	(0,0,4)
49.50	1.8412	6.5	(1,-1,3)
49.50	1.8412	6.5	(0,1,3)
49.72	1.8338	8.1	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.42955

eV/atom

Energy/atom

-5.26965

eV/atom

Energy above Hull

0.0152

eV/atom

Uncorrected Energy

-14.5925

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

2.3539

Electronic Properties

Metallic

Non-metal

Band Gap

0.004

Direct Gap

Yes

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

91.659

GPa

G_VRH

37.724

GPa

Young's Modulus E

99.519

GPa

Poisson Ratio ν

0.319

Pugh Ratio K/G

2.430

Vickers Hardness Est.

2.919

GPa

Ductility

Brittle

Anisotropy

4.838

Lame λ

66.510

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.8380

Homogeneous Poisson ν

0.3190

Debye Temperature

326.2

Sound Velocity

2,752.4

m/s

Homogeneity

0.3190

Related Tasks

Related computation task IDs (6)

aaaclrvo aaadopxc aaadwcas aaaegxvn aaaetcbx aaafcila

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029479

Reference Citation

The crystal structure and related material properties of Ca(InN)2 were obtained from the Materials Project database (MP-ID: mp-1029479, 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(InN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42105951
_cell_length_b   3.41719199
_cell_length_c   8.05279535
_cell_angle_alpha   89.99999589
_cell_angle_beta   101.96990708
_cell_angle_gamma   119.96262705
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(InN)2
_chemical_formula_sum   'Ca1 In2 N2'
_cell_volume   79.18729032
_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
  In  In1  1  0.44960995  0.22480347  0.16483650  1.0
  In  In2  1  0.55039005  0.77519653  0.83516350  1.0
  N  N3  1  0.79350885  0.39675392  0.69530975  1.0
  N  N4  1  0.20649115  0.60324608  0.30469025  1.0

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