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Ca3Tl

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30482 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca3Tl
MP-ID
mp-30482
Elements
2
Sites
4
Density
4.1307
g/cm³
Volume
130.50
ų
Cell a
5.6934
Å
Cell b
5.6934
Å
Cell c
5.6934
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
-
Crystal System
Cubic
Bravais Lattice
-
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.09 4.6486 49.6 (1,0,0)
22.08 4.0258 26.7 (1,1,0)
31.43 2.8467 100.0 (1,0,-1)
37.03 2.4277 22.4 (1,1,-1)
37.03 2.4277 7.5 (1,-1,-1)
38.74 2.3243 2.2 (0,0,2)
38.74 2.3243 6.6 (2,2,2)
45.04 2.0129 18.1 (2,2,0)
49.33 1.8472 3.4 (1,0,-2)
49.33 1.8472 8.0 (3,2,2)
49.33 1.8472 2.3 (2,-1,0)
50.71 1.8004 1.1 (1,2,-1)
50.71 1.8004 9.5 (2,1,-1)
50.71 1.8004 2.1 (2,-1,1)
55.95 1.6435 3.1 (1,1,-2)
55.95 1.6435 21.8 (3,1,0)
55.95 1.6435 12.5 (2,-1,-1)
59.67 1.5495 6.6 (0,0,3)
59.67 1.5495 4.0 (3,0,0)
65.59 1.4233 3.8 (0,2,-2)
65.59 1.4233 5.7 (2,0,-2)
65.59 1.4233 1.9 (2,-2,0)
69.01 1.3610 5.7 (2,1,-2)
69.01 1.3610 3.5 (4,3,2)
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Energy Properties

Formation Energy/atom
-0.20250
eV/atom
Energy/atom
-18.77605
eV/atom
Energy above Hull
0.0680
eV/atom
Uncorrected Energy
-
eV/atom
Volume/atom
-
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
21.746
GPa
GVRH
10.484
GPa
Young's Modulus E
27.097
GPa
Poisson Ratio ν
0.292
Pugh Ratio K/G
2.074
Vickers Hardness Est.
0.368
GPa
Ductility
Brittle
Anisotropy
3.316
Lame λ
14.757
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
A
Score
0.596
Family
Binary Alloy
Matrix Element
Ca · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.3160
Homogeneous Poisson ν
0.2920
Debye Temperature
165.6
K
Sound Velocity
1,777.8
m/s
Homogeneity
0.2920

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30482
Reference Citation

The crystal structure and related material properties of Ca3Tl were obtained from the Materials Project database (MP-ID: mp-30482, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ca3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69337899
_cell_length_b   5.69337924
_cell_length_c   5.69337973
_cell_angle_alpha   60.00000315
_cell_angle_beta   60.00000177
_cell_angle_gamma   59.99999223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Tl
_chemical_formula_sum   'Ca3 Tl1'
_cell_volume   130.49544447
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.25000000  0.25000000  0.25000000  1.0
  Ca  Ca2  1  0.75000000  0.75000000  0.75000000  1.0
  Tl  Tl3  1  0.00000000  -0.00000000  -0.00000000  1.0
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