SrTcN3

弹性数据 ELA

MP-ID: mp-989530 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

SrTcN3

MP-ID

mp-989530

Elements

Sites

Density

5.0491

g/cm³

Volume

149.73

Å³

Cell a

3.7567

Cell b

6.4650

Cell c

6.6708

α Angle

104.35

β Angle

90.00

γ Angle

106.89

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.74	6.4430	13.1	(0,0,1)
14.83	5.9749	6.2	(0,1,0)
17.43	5.0872	4.3	(0,1,-1)
27.52	3.2407	10.5	(1,0,-1)
27.69	3.2215	3.0	(0,0,2)
27.85	3.2034	40.7	(0,1,-2)
29.45	3.0334	100.0	(1,0,1)
29.52	3.0259	13.1	(0,2,-1)
29.91	2.9874	31.5	(0,2,0)
32.77	2.7330	2.8	(1,1,0)
33.26	2.6940	35.2	(1,1,-1)
34.90	2.5710	20.4	(0,1,2)
35.29	2.5436	9.2	(0,2,-2)
36.28	2.4765	3.7	(0,2,1)
37.98	2.3691	1.2	(1,1,1)
39.02	2.3083	3.2	(1,0,2)
39.26	2.2950	3.3	(1,1,-2)
44.02	2.0569	7.4	(1,2,-1)
44.95	2.0165	4.9	(1,2,0)
44.95	2.0165	4.9	(1,-3,0)
45.55	1.9916	3.6	(0,3,0)
47.02	1.9328	4.8	(0,3,-2)
47.29	1.9223	1.2	(1,1,2)
47.64	1.9088	19.2	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.54364

eV/atom

Energy/atom

-14.24295

eV/atom

Energy above Hull

0.0408

eV/atom

Uncorrected Energy

-14.2430

eV/atom

Volume/atom

14.97

Å³

c/a Ratio

1.7757

Electronic Properties

Metallic

Non-metal

Band Gap

0.524

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

100.890

GPa

G_VRH

42.097

GPa

Young's Modulus E

110.871

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.397

Vickers Hardness Est.

3.413

GPa

Ductility

Brittle

Anisotropy

1.161

Lame λ

72.825

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1610

Homogeneous Poisson ν

0.3170

Debye Temperature

685.5

Sound Velocity

3,232.2

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (5)

aaadojri aaadvwgx aaaelpyq aaaepkge aaafbfht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989530

Reference Citation

The crystal structure and related material properties of SrTcN3 were obtained from the Materials Project database (MP-ID: mp-989530, 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_SrTcN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75669677
_cell_length_b   6.46500168
_cell_length_c   6.67080225
_cell_angle_alpha   104.35407371
_cell_angle_beta   90.00000018
_cell_angle_gamma   106.89034950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTcN3
_chemical_formula_sum   'Sr2 Tc2 N6'
_cell_volume   149.73162119
_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  0.38549116  0.77098231  0.67064319  1.0
  Sr  Sr1  1  0.61450884  0.22901769  0.32935681  1.0
  Tc  Tc2  1  0.84269946  0.68539792  0.14044210  1.0
  Tc  Tc3  1  0.15730054  0.31460208  0.85955790  1.0
  N  N4  1  0.68133333  0.36266666  0.98656062  1.0
  N  N5  1  0.99363588  0.98727176  0.09231970  1.0
  N  N6  1  0.00636412  0.01272824  0.90768030  1.0
  N  N7  1  0.84416121  0.68832341  0.40093404  1.0
  N  N8  1  0.31866667  0.63733334  0.01343938  1.0
  N  N9  1  0.15583879  0.31167659  0.59906596  1.0

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