Ca3SbN

弹性数据 ELA

MP-ID: mp-1013548 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3SbN

MP-ID

mp-1013548

Elements

Sites

Density

3.7028

g/cm³

Volume

114.80

Å³

Cell a

4.8602

Cell b

4.8602

Cell c

4.8602

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
18.25	4.8602	20.2	(1,0,0)
25.93	3.4367	39.8	(1,1,0)
31.89	2.8060	100.0	(1,1,1)
36.99	2.4301	61.6	(2,0,0)
41.55	2.1735	11.7	(2,1,0)
45.73	1.9842	16.8	(2,1,1)
53.31	1.7183	39.8	(2,2,0)
56.83	1.6201	6.3	(2,2,1)
60.21	1.5369	7.2	(3,1,0)
63.48	1.4654	38.1	(3,1,1)
66.66	1.4030	12.9	(2,2,2)
69.77	1.3480	2.9	(3,2,0)
72.81	1.2989	8.2	(3,2,1)
78.76	1.2151	5.9	(4,0,0)
81.69	1.1788	3.9	(4,1,0)
84.59	1.1456	4.2	(4,1,1)
87.48	1.1150	15.5	(3,3,1)

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Energy Properties

Formation Energy/atom

-1.16437

eV/atom

Energy/atom

-4.86119

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.4813

eV/atom

Volume/atom

22.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.408

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

57.655

GPa

G_VRH

49.131

GPa

Young's Modulus E

114.787

GPa

Poisson Ratio ν

0.168

Pugh Ratio K/G

1.173

Vickers Hardness Est.

13.188

GPa

Ductility

Ductile

Anisotropy

0.001

Lame λ

24.901

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.200

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0010

Homogeneous Poisson ν

0.1680

Debye Temperature

419.7

Sound Velocity

4,008.0

m/s

Homogeneity

0.1680

Related Tasks

Related computation task IDs (7)

aaaclqqb aaadoosm aaadwepx aaaehewm aaaesqca aaafbjac aaagbnmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013548

Reference Citation

The crystal structure and related material properties of Ca3SbN were obtained from the Materials Project database (MP-ID: mp-1013548, 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_Ca3SbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86018189
_cell_length_b   4.86018189
_cell_length_c   4.86018189
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3SbN
_chemical_formula_sum   'Ca3 Sb1 N1'
_cell_volume   114.80414499
_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  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  -0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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