Basic Information
Formula
Zr5TiTe8
MP-ID
mp-3295117
Elements
3
Sites
14
Density
6.0000
g/cm³
Volume
422.00
ų
Cell a
11.0305
Å
Cell b
10.9941
Å
Cell c
3.9965
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.46
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 9.21 | 9.6045 | 72.0 | (1,0,0) |
| 9.24 | 9.5728 | 76.2 | (0,1,0) |
| 9.30 | 9.5106 | 100.0 | (1,-1,0) |
| 15.97 | 5.5513 | 5.4 | (1,1,0) |
| 16.07 | 5.5149 | 2.8 | (2,-1,0) |
| 16.12 | 5.4969 | 4.3 | (1,-2,0) |
| 18.48 | 4.8023 | 2.5 | (2,0,0) |
| 18.54 | 4.7864 | 1.8 | (0,2,0) |
| 18.66 | 4.7553 | 2.0 | (2,-2,0) |
| 24.12 | 3.6898 | 8.3 | (1,0,1) |
| 24.13 | 3.6880 | 5.7 | (0,1,1) |
| 24.16 | 3.6844 | 4.3 | (1,-1,1) |
| 24.71 | 3.6030 | 1.6 | (3,-2,0) |
| 27.50 | 3.2434 | 34.2 | (1,1,1) |
| 27.56 | 3.2361 | 22.6 | (2,-1,1) |
| 27.60 | 3.2324 | 34.6 | (1,-2,1) |
| 27.87 | 3.2015 | 47.3 | (3,0,0) |
| 27.96 | 3.1909 | 30.8 | (0,3,0) |
| 28.15 | 3.1702 | 42.7 | (3,-3,0) |
| 29.07 | 3.0719 | 38.2 | (2,0,1) |
| 29.11 | 3.0677 | 51.6 | (0,2,1) |
| 29.19 | 3.0595 | 31.4 | (2,-2,1) |
| 32.25 | 2.7756 | 2.5 | (2,2,0) |
| 32.47 | 2.7574 | 3.2 | (4,-2,0) |
Energy Properties
Formation Energy/atom
-1.04029
eV/atom
Energy/atom
-24.61347
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.6135
eV/atom
Volume/atom
30.14
ų
c/a Ratio
0.3623
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295117
Reference Citation
The crystal structure and related material properties of Zr5TiTe8 were obtained from the Materials Project database (MP-ID: mp-3295117, 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_Zr5TiTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.03044861
_cell_length_b 10.99407165
_cell_length_c 3.99645440
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.45691300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5TiTe8
_chemical_formula_sum 'Zr5 Ti1 Te8'
_cell_volume 421.99566778
_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
Zr Zr0 1 0.51036431 0.63597827 0.75000000 1.0
Zr Zr1 1 0.87284071 0.50550845 0.25000000 1.0
Zr Zr2 1 0.63614571 0.12998330 0.25000000 1.0
Zr Zr3 1 0.36102346 0.87437955 0.75000000 1.0
Zr Zr4 1 0.12760037 0.48874671 0.75000000 1.0
Ti Ti5 1 0.49137550 0.36490882 0.25000000 1.0
Te Te6 1 0.65310834 0.94802393 0.75000000 1.0
Te Te7 1 0.70373315 0.64960085 0.25000000 1.0
Te Te8 1 0.94876363 0.28802017 0.25000000 1.0
Te Te9 1 0.05093988 0.70624584 0.75000000 1.0
Te Te10 1 0.30334764 0.34672953 0.75000000 1.0
Te Te11 1 0.34640239 0.05922973 0.25000000 1.0
Te Te12 1 0.33282953 0.66671110 0.25000000 1.0
Te Te13 1 0.66152238 0.33593176 0.75000000 1.0
