Ti3TlN

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-9964 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ti3TlN

MP-ID

mp-9964

Elements

Sites

Density

8.0325

g/cm³

Volume

74.83

Å³

Cell a

4.2140

Cell b

4.2140

Cell c

4.2140

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

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 13)

2θ	d (Å)	I	hkl
21.08	4.2140	51.1	(1,0,0)
29.99	2.9798	66.1	(1,1,0)
36.95	2.4330	100.0	(1,1,1)
42.92	2.1070	56.7	(2,0,0)
48.29	1.8846	27.0	(2,1,0)
53.25	1.7204	27.5	(2,1,1)
62.32	1.4899	35.8	(2,2,0)
66.57	1.4047	13.9	(3,0,0)
70.69	1.3326	12.0	(3,1,0)
74.71	1.2706	36.9	(3,1,1)
78.65	1.2165	11.9	(2,2,2)
82.54	1.1688	6.5	(3,2,0)
86.39	1.1263	14.8	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.84516

eV/atom

Energy/atom

-21.06942

eV/atom

Energy above Hull

0.0365

eV/atom

Uncorrected Energy

-7.6311

eV/atom

Volume/atom

14.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

153.716

GPa

G_VRH

40.969

GPa

Young's Modulus E

112.879

GPa

Poisson Ratio ν

0.378

Pugh Ratio K/G

3.752

Vickers Hardness Est.

0.736

GPa

Ductility

Brittle

Anisotropy

0.204

Lame λ

126.403

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2040

Homogeneous Poisson ν

0.3780

Debye Temperature

307.8

Sound Velocity

2,548.7

m/s

Homogeneity

0.3780

Related Tasks

Related computation task IDs (5)

aaadmsxs aaadsvbn aaadymus aaaeulgc aaafxhmu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9964

Reference Citation

The crystal structure and related material properties of Ti3TlN were obtained from the Materials Project database (MP-ID: mp-9964, 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_Ti3TlN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21403900
_cell_length_b   4.21403900
_cell_length_c   4.21403900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3TlN
_chemical_formula_sum   'Ti3 Tl1 N1'
_cell_volume   74.83343003
_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
  Ti  Ti0  1  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.50000000  1.0
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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