CaMoN3

弹性数据 ELA

MP-ID: mp-989635 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CaMoN3

MP-ID

mp-989635

Elements

Sites

Density

4.2205

g/cm³

Volume

140.10

Å³

Cell a

3.7041

Cell b

6.3796

Cell c

6.4041

α Angle

104.09

β Angle

106.81

γ Angle

90.00

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.36	6.1697	44.6	(0,1,0)
14.94	5.9287	12.5	(0,0,1)
17.92	4.9500	26.8	(0,1,-1)
23.30	3.8172	4.1	(0,1,1)
25.19	3.5356	14.6	(1,0,0)
28.12	3.1732	11.3	(1,-1,0)
29.03	3.0756	39.3	(0,2,-1)
29.94	2.9847	4.6	(0,1,-2)
30.07	2.9719	100.0	(1,-1,-1)
30.15	2.9644	35.6	(0,0,2)
33.15	2.7027	10.0	(1,0,1)
33.81	2.6509	28.3	(1,-1,1)
36.08	2.4895	20.1	(0,2,1)
36.30	2.4750	10.7	(0,2,-2)
36.83	2.4406	6.6	(0,1,2)
37.20	2.4170	3.6	(1,-2,0)
40.23	2.2417	4.6	(1,-2,-1)
42.71	2.1169	1.7	(0,3,-1)
44.03	2.0566	1.3	(0,3,0)
44.44	2.0387	4.4	(0,1,-3)
44.59	2.0320	6.7	(1,-1,2)
44.59	2.0320	6.7	(1,1,-3)
45.41	1.9972	2.3	(1,0,2)
45.92	1.9763	9.5	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.79227

eV/atom

Energy/atom

-8.36548

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8902

eV/atom

Volume/atom

14.01

Å³

c/a Ratio

1.7289

Electronic Properties

Metallic

Non-metal

Band Gap

0.873

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

106.478

GPa

G_VRH

46.526

GPa

Young's Modulus E

121.833

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.289

Vickers Hardness Est.

4.177

GPa

Ductility

Brittle

Anisotropy

0.593

Lame λ

75.461

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5930

Homogeneous Poisson ν

0.3090

Debye Temperature

458.4

Sound Velocity

3,713.0

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (6)

aaaclrcd aaadpdyn aaadvtoq aaaemdev aaaephqq aaafbhtu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989635

Reference Citation

The crystal structure and related material properties of CaMoN3 were obtained from the Materials Project database (MP-ID: mp-989635, 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_CaMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70404950
_cell_length_b   6.37960039
_cell_length_c   6.40404755
_cell_angle_alpha   104.09362332
_cell_angle_beta   106.80982293
_cell_angle_gamma   90.00000429
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoN3
_chemical_formula_sum   'Ca2 Mo2 N6'
_cell_volume   140.09832930
_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  0.62316312  0.33104291  0.24632524  1.0
  Ca  Ca1  1  0.37683688  0.66895709  0.75367476  1.0
  Mo  Mo2  1  0.84918986  0.14134761  0.69837872  1.0
  Mo  Mo3  1  0.15081014  0.85865239  0.30162128  1.0
  N  N4  1  0.32180256  0.01503854  0.64360513  1.0
  N  N5  1  0.15624540  0.58596364  0.31249281  1.0
  N  N6  1  0.99698041  0.89086545  0.99396181  1.0
  N  N7  1  0.00301959  0.10913455  0.00603819  1.0
  N  N8  1  0.67819744  0.98496146  0.35639487  1.0
  N  N9  1  0.84375460  0.41403636  0.68750719  1.0

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