UTl2O4
Elasticity Data ELAMP-ID: mp-1025154 · Space group: I4/mmm (#139)
Basic Information
Formula
UTl2O4
MP-ID
mp-1025154
Elements
3
Sites
7
Density
9.0506
g/cm³
Volume
130.41
ų
Cell a
4.3315
Å
Cell b
4.3315
Å
Cell c
7.5969
Å
α Angle
106.59
°
β Angle
106.59
°
γ Angle
89.94
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.74 | 6.9507 | 9.7 | (0,0,1) |
| 28.20 | 3.1646 | 100.0 | (1,0,-2) |
| 28.20 | 3.1641 | 100.0 | (1,0,1) |
| 29.14 | 3.0644 | 52.3 | (1,1,-1) |
| 29.17 | 3.0613 | 52.1 | (1,-1,0) |
| 38.47 | 2.3399 | 2.4 | (1,0,-3) |
| 38.48 | 2.3396 | 2.4 | (1,0,2) |
| 38.87 | 2.3169 | 26.1 | (0,0,3) |
| 39.22 | 2.2972 | 1.6 | (1,-1,2) |
| 41.70 | 2.1658 | 24.5 | (2,0,-1) |
| 41.70 | 2.1658 | 24.5 | (0,2,-1) |
| 49.30 | 1.8483 | 10.9 | (1,1,-4) |
| 49.31 | 1.8479 | 10.9 | (1,1,2) |
| 49.33 | 1.8475 | 10.9 | (1,-1,-3) |
| 49.33 | 1.8475 | 10.9 | (1,-1,3) |
| 51.08 | 1.7880 | 10.2 | (2,1,-3) |
| 51.08 | 1.7880 | 10.2 | (1,2,-3) |
| 51.09 | 1.7877 | 10.2 | (2,1,0) |
| 51.09 | 1.7877 | 10.2 | (1,2,0) |
| 51.12 | 1.7867 | 10.2 | (2,-1,-2) |
| 51.12 | 1.7867 | 10.2 | (1,-2,2) |
| 51.13 | 1.7866 | 20.4 | (2,-1,1) |
| 52.67 | 1.7377 | 2.0 | (0,0,4) |
| 58.32 | 1.5823 | 8.0 | (2,0,-4) |
Energy Properties
Formation Energy/atom
-2.52469
eV/atom
Energy/atom
-7.64272
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.3307
eV/atom
Volume/atom
18.63
ų
c/a Ratio
1.7539
Electronic Properties
Metallic
Non-metal
Band Gap
1.511
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
42.627
GPa
GVRH
11.277
GPa
Young's Modulus E
31.089
GPa
Poisson Ratio ν
0.378
Pugh Ratio K/G
3.780
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
46.884
Lame λ
35.109
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
46.8840
Homogeneous Poisson ν
0.3780
Debye Temperature
170.1
K
Sound Velocity
1,259.9
m/s
Homogeneity
0.3780
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025154
Reference Citation
The crystal structure and related material properties of UTl2O4 were obtained from the Materials Project database (MP-ID: mp-1025154, 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_UTl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33154218
_cell_length_b 4.33154151
_cell_length_c 7.59690191
_cell_angle_alpha 106.59035885
_cell_angle_beta 106.59036904
_cell_angle_gamma 89.94241534
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTl2O4
_chemical_formula_sum 'U1 Tl2 O4'
_cell_volume 130.41067783
_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
U U0 1 0.00000005 0.00000032 0.00000020 1.0
Tl Tl1 1 0.34342285 0.34342282 0.68713417 1.0
Tl Tl2 1 0.65657717 0.65657710 0.31286578 1.0
O O3 1 0.13933437 0.13933430 0.27863359 1.0
O O4 1 0.86066550 0.86066546 0.72136564 1.0
O O5 1 0.00000002 0.49999999 -0.00000020 1.0
O O6 1 0.50000006 -0.00000000 -0.00000018 1.0
