TlCu3Se2

Elasticity Data ELA

MP-ID: mp-8800 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

TlCu3Se2

MP-ID

mp-8800

Elements

Sites

Density

7.6563

g/cm³

Volume

239.85

Å³

Cell a

3.9460

Cell b

7.7685

Cell c

8.6481

α Angle

110.00

β Angle

90.00

γ Angle

104.71

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
12.59	7.0285	1.6	(0,1,0)
13.45	6.5813	1.5	(0,1,-1)
19.44	4.5662	4.7	(0,1,1)
21.12	4.2073	7.4	(0,1,-2)
21.98	4.0448	16.2	(0,0,2)
23.42	3.7991	5.8	(1,0,0)
23.77	3.7429	7.4	(0,2,-1)
24.92	3.5726	15.7	(1,0,-1)
25.34	3.5142	15.1	(0,2,0)
26.86	3.3189	21.6	(1,0,1)
27.10	3.2907	49.3	(0,2,-2)
29.11	3.0680	35.0	(0,1,2)
29.13	3.0658	15.3	(1,1,-1)
29.60	3.0183	55.9	(1,1,0)
30.71	2.9115	90.9	(1,-1,2)
31.04	2.8812	10.3	(0,1,-3)
31.13	2.8733	25.1	(0,2,1)
32.73	2.7360	6.7	(1,1,-2)
33.22	2.6965	12.4	(0,0,3)
33.88	2.6459	1.0	(1,0,2)
33.98	2.6379	100.0	(1,1,1)
34.01	2.6363	34.6	(0,2,-3)
35.94	2.4988	4.6	(0,3,-1)
36.92	2.4347	1.5	(0,3,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.24322

eV/atom

Energy/atom

-19.30035

eV/atom

Energy above Hull

0.0199

eV/atom

Uncorrected Energy

-3.7970

eV/atom

Volume/atom

19.99

Å³

c/a Ratio

2.1916

Electronic Properties

Metallic

Non-metal

Band Gap

0.105

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

36.601

GPa

G_VRH

13.476

GPa

Young's Modulus E

36.009

GPa

Poisson Ratio ν

0.336

Pugh Ratio K/G

2.716

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.364

Lame λ

27.617

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3640

Homogeneous Poisson ν

0.3360

Debye Temperature

182.7

Sound Velocity

1,488.8

m/s

Homogeneity

0.3360

Related Tasks

Related computation task IDs (5)

aaadmzkl aaaetytq aaaezjcz aaaezlia aaafcpmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8800

Reference Citation

The crystal structure and related material properties of TlCu3Se2 were obtained from the Materials Project database (MP-ID: mp-8800, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TlCu3Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94597000
_cell_length_b   7.76848243
_cell_length_c   8.64811919
_cell_angle_alpha   109.99628932
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.71274072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu3Se2
_chemical_formula_sum   'Tl2 Cu6 Se4'
_cell_volume   239.84866389
_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
  Tl  Tl0  1  0.13966700  0.27933400  0.05192500  1.0
  Tl  Tl1  1  0.86033300  0.72066600  0.94807500  1.0
  Cu  Cu2  1  0.31246000  0.62492000  0.54965600  1.0
  Cu  Cu3  1  0.68754000  0.37508000  0.45034400  1.0
  Cu  Cu4  1  0.41837400  0.83674800  0.37350000  1.0
  Cu  Cu5  1  0.58162600  0.16325200  0.62650000  1.0
  Cu  Cu6  1  0.94281800  0.88563600  0.59114200  1.0
  Cu  Cu7  1  0.05718200  0.11436400  0.40885800  1.0
  Se  Se8  1  0.52555600  0.05111200  0.22335500  1.0
  Se  Se9  1  0.47444400  0.94888800  0.77664500  1.0
  Se  Se10  1  0.80720100  0.61440200  0.32280500  1.0
  Se  Se11  1  0.19279900  0.38559800  0.67719500  1.0

Get direct link