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KTl

Traditional Materials TRA

MP-ID: mp-863730 · Space group: Cmce (#64)

Basic Information

Formula
KTl
MP-ID
mp-863730
Elements
2
Sites
24
Density
5.0385
g/cm³
Volume
962.94
ų
Cell a
10.9475
Å
Cell b
10.9475
Å
Cell c
8.0363
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
91.14
°
Space Group
Cmce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.32 7.8177 39.5 (1,-1,0)
11.55 7.6637 39.7 (1,1,0)
13.67 6.4778 100.0 (1,0,1)
15.98 5.5461 2.5 (1,1,1)
16.20 5.4727 19.6 (2,0,0)
19.63 4.5234 1.5 (2,0,1)
21.13 4.2049 5.7 (2,-1,1)
21.38 4.1564 4.3 (2,1,1)
22.12 4.0182 2.3 (0,0,2)
22.75 3.9088 1.7 (2,-2,0)
23.21 3.8318 3.5 (2,2,0)
23.59 3.7720 4.2 (1,0,2)
24.92 3.5737 2.7 (1,-1,2)
25.76 3.4588 1.5 (2,2,1)
26.84 3.3221 14.3 (3,0,1)
27.54 3.2389 23.2 (2,0,2)
27.93 3.1950 21.9 (3,-1,1)
28.21 3.1630 14.1 (3,1,1)
28.65 3.1158 7.6 (2,-1,2)
28.84 3.0959 10.0 (2,1,2)
31.24 2.8629 21.0 (3,-2,1)
31.76 2.8173 26.8 (3,2,1)
31.94 2.8018 30.5 (2,-2,2)
32.28 2.7730 15.0 (2,2,2)
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Energy Properties

Formation Energy/atom
-0.10101
eV/atom
Energy/atom
-1.85243
eV/atom
Energy above Hull
0.0026
eV/atom
Uncorrected Energy
-29.7809
eV/atom
Volume/atom
40.12
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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.542
Family
Binary Alloy
Matrix Element
K · 0.500

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-863730
Reference Citation

The crystal structure and related material properties of KTl were obtained from the Materials Project database (MP-ID: mp-863730, 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_KTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.94747996
_cell_length_b   10.94747996
_cell_length_c   8.03629956
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.13983952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl
_chemical_formula_sum   'K12 Tl12'
_cell_volume   962.93836336
_cell_formula_units_Z   12
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
  K  K0  1  0.97208283  0.47208283  0.75000000  1.0
  K  K1  1  0.52791717  0.02791717  0.25000000  1.0
  K  K2  1  0.02791717  0.52791717  0.25000000  1.0
  K  K3  1  0.47208283  0.97208283  0.75000000  1.0
  K  K4  1  0.17951200  0.82048800  0.00000000  1.0
  K  K5  1  0.32048800  0.67951200  0.50000000  1.0
  K  K6  1  0.82048800  0.17951200  0.00000000  1.0
  K  K7  1  0.67951200  0.32048800  0.50000000  1.0
  K  K8  1  0.20043878  0.20043878  0.07414347  1.0
  K  K9  1  0.29956122  0.29956122  0.57414347  1.0
  K  K10  1  0.70043878  0.70043878  0.42585653  1.0
  K  K11  1  0.79956122  0.79956122  0.92585653  1.0
  Tl  Tl12  1  0.53784712  0.53784712  0.78049005  1.0
  Tl  Tl13  1  0.96215288  0.96215288  0.28049005  1.0
  Tl  Tl14  1  0.46215288  0.46215288  0.21950995  1.0
  Tl  Tl15  1  0.03784712  0.03784712  0.71950995  1.0
  Tl  Tl16  1  0.49330480  0.72007961  0.06433556  1.0
  Tl  Tl17  1  0.00669520  0.77992039  0.56433556  1.0
  Tl  Tl18  1  0.27992039  0.50669520  0.93566444  1.0
  Tl  Tl19  1  0.22007961  0.99330480  0.43566444  1.0
  Tl  Tl20  1  0.50669520  0.27992039  0.93566444  1.0
  Tl  Tl21  1  0.99330480  0.22007961  0.43566444  1.0
  Tl  Tl22  1  0.72007961  0.49330480  0.06433556  1.0
  Tl  Tl23  1  0.77992039  0.00669520  0.56433556  1.0
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