Ca3Tl

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984744 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ca3Tl

MP-ID

mp-984744

Elements

Sites

Density

4.1091

g/cm³

Volume

262.37

Å³

Cell a

7.3758

Cell b

7.3758

Cell c

5.5687

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.86	6.3877	34.5	(1,-1,0,0)
13.86	6.3877	17.2	(1,0,-1,0)
21.17	4.1975	88.5	(1,0,-1,1)
24.13	3.6879	32.1	(1,1,-2,0)
24.13	3.6879	16.1	(2,-1,-1,0)
27.94	3.1938	24.5	(2,-2,0,0)
27.94	3.1938	12.3	(2,0,-2,0)
32.15	2.7844	34.2	(0,0,0,2)
32.31	2.7705	100.0	(2,-2,0,1)
32.31	2.7705	50.0	(2,0,-2,1)
35.16	2.5524	11.5	(1,0,-1,2)
37.24	2.4143	1.6	(2,-3,1,0)
37.24	2.4143	3.3	(3,-1,-2,0)
40.60	2.2221	8.7	(1,-2,1,2)
40.60	2.2221	17.3	(2,-1,-1,2)
40.73	2.2151	14.7	(2,-3,1,1)
40.73	2.2151	29.4	(3,-1,-2,1)
42.45	2.1292	7.4	(3,-3,0,0)
42.45	2.1292	3.7	(3,0,-3,0)
43.10	2.0988	14.8	(2,-2,0,2)
43.10	2.0988	7.4	(2,0,-2,2)
49.43	1.8440	9.6	(2,-4,2,0)
49.43	1.8440	19.3	(4,-2,-2,0)
50.00	1.8241	2.3	(2,-3,1,2)

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Energy Properties

Formation Energy/atom

-0.27052

eV/atom

Energy/atom

-18.84406

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8441

eV/atom

Volume/atom

32.80

Å³

c/a Ratio

0.7550

Electronic Properties

Metallic

Metal

Band Gap

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

23.597

GPa

G_VRH

8.383

GPa

Young's Modulus E

22.486

GPa

Poisson Ratio ν

0.341

Pugh Ratio K/G

2.815

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.722

Lame λ

18.008

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.641

Family

Binary Alloy

Matrix Element

Ca · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7220

Homogeneous Poisson ν

0.3410

Debye Temperature

149.1

Sound Velocity

1,604.0

m/s

Homogeneity

0.3410

Related Tasks

Related computation task IDs (5)

aaadmhpg aaadvcid aaaemrmj aaaepkzr aaafayls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984744

Reference Citation

The crystal structure and related material properties of Ca3Tl were obtained from the Materials Project database (MP-ID: mp-984744, 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…

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Raw CIF Data

# generated using pymatgen
data_Ca3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37583855
_cell_length_b   7.37584117
_cell_length_c   5.56869796
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Tl
_chemical_formula_sum   'Ca6 Tl2'
_cell_volume   262.36579060
_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
  Ca  Ca0  1  0.17632886  0.35265571  0.25000000  1.0
  Ca  Ca1  1  0.64734529  0.82367114  0.25000000  1.0
  Ca  Ca2  1  0.17632786  0.82367114  0.25000000  1.0
  Ca  Ca3  1  0.82367114  0.64734429  0.74999900  1.0
  Ca  Ca4  1  0.35265471  0.17632886  0.74999900  1.0
  Ca  Ca5  1  0.82367214  0.17632786  0.74999900  1.0
  Tl  Tl6  1  0.33333300  0.66666700  0.74999900  1.0
  Tl  Tl7  1  0.66666700  0.33333300  0.25000000  1.0

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