Sr4TiN4

Elasticity Data ELA

MP-ID: mp-1029799 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Sr4TiN4

MP-ID

mp-1029799

Elements

Sites

Density

4.5362

g/cm³

Volume

332.66

Å³

Cell a

6.3154

Cell b

6.4339

Cell c

9.2967

α Angle

72.35

β Angle

80.19

γ Angle

67.82

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.00	8.8414	2.0	(0,0,1)
15.41	5.7500	5.6	(0,1,0)
16.04	5.5266	4.1	(0,1,1)
17.50	5.0690	3.3	(1,1,0)
17.67	5.0190	1.7	(1,0,1)
20.09	4.4207	6.4	(0,0,2)
21.92	4.0549	3.2	(0,1,2)
22.58	3.9386	1.7	(1,1,-1)
22.60	3.9349	2.5	(1,1,2)
26.01	3.4251	3.6	(1,-1,-1)
28.03	3.1828	15.3	(1,2,1)
28.35	3.1477	2.8	(1,-1,1)
28.51	3.1309	5.7	(0,1,-2)
28.78	3.1024	1.9	(2,1,1)
29.49	3.0293	7.8	(1,2,0)
30.06	2.9725	69.2	(0,2,1)
30.18	2.9612	3.8	(1,2,2)
30.24	2.9555	45.1	(0,1,3)
30.39	2.9413	100.0	(1,1,-2)
30.41	2.9390	15.0	(1,-1,-2)
30.42	2.9387	47.3	(1,1,3)
30.64	2.9181	88.2	(2,0,0)
31.11	2.8750	6.2	(0,2,0)
31.68	2.8248	4.2	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.14313

eV/atom

Energy/atom

-13.36929

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3693

eV/atom

Volume/atom

18.48

Å³

c/a Ratio

1.4721

Electronic Properties

Metallic

Non-metal

Band Gap

1.013

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

72.970

GPa

G_VRH

33.654

GPa

Young's Modulus E

87.509

GPa

Poisson Ratio ν

0.300

Pugh Ratio K/G

2.168

Vickers Hardness Est.

3.326

GPa

Ductility

Brittle

Anisotropy

0.956

Lame λ

50.534

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.444

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9560

Homogeneous Poisson ν

0.3000

Debye Temperature

560.1

Sound Velocity

3,042.4

m/s

Homogeneity

0.3000

Related Tasks

Related computation task IDs (3)

aaacgpkt aaaclrgo aaaekqgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029799

Reference Citation

The crystal structure and related material properties of Sr4TiN4 were obtained from the Materials Project database (MP-ID: mp-1029799, 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_Sr4TiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31535893
_cell_length_b   6.43394275
_cell_length_c   9.29666018
_cell_angle_alpha   72.35218238
_cell_angle_beta   80.19304403
_cell_angle_gamma   67.81687643
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4TiN4
_chemical_formula_sum   'Sr8 Ti2 N8'
_cell_volume   332.65742972
_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
  Sr  Sr0  1  0.78104062  0.56776702  0.16287096  1.0
  Sr  Sr1  1  0.21895938  0.43223298  0.83712904  1.0
  Sr  Sr2  1  0.73176780  0.22152948  0.97134124  1.0
  Sr  Sr3  1  0.26823220  0.77847052  0.02865876  1.0
  Sr  Sr4  1  0.72461391  0.48985598  0.56842824  1.0
  Sr  Sr5  1  0.27538609  0.51014402  0.43157176  1.0
  Sr  Sr6  1  0.22607443  0.96028375  0.61662065  1.0
  Sr  Sr7  1  0.77392557  0.03971625  0.38337935  1.0
  Ti  Ti8  1  0.72459912  0.84586889  0.75508894  1.0
  Ti  Ti9  1  0.27540088  0.15413111  0.24491106  1.0
  N  N10  1  0.96299665  0.70903701  0.61275753  1.0
  N  N11  1  0.03700335  0.29096299  0.38724247  1.0
  N  N12  1  0.90309859  0.82206311  0.91664174  1.0
  N  N13  1  0.09690141  0.17793689  0.08335826  1.0
  N  N14  1  0.53475361  0.64936092  0.80830743  1.0
  N  N15  1  0.46524639  0.35063908  0.19169257  1.0
  N  N16  1  0.46942293  0.83707209  0.35169100  1.0
  N  N17  1  0.53057707  0.16292791  0.64830900  1.0

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