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ZrTe5

Traditional Materials TRA

MP-ID: mp-605 · Space group: Cmcm (#63)

Basic Information

Formula
ZrTe5
MP-ID
mp-605
Elements
2
Sites
12
Density
5.6501
g/cm³
Volume
428.63
ų
Cell a
4.0486
Å
Cell b
7.9243
Å
Cell c
13.8188
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
104.80
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
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
11.55 7.6613 96.0 (0,1,0)
12.81 6.9094 30.2 (0,0,2)
13.21 6.7005 23.7 (0,1,1)
17.28 5.1310 8.6 (0,1,2)
22.72 3.9143 32.6 (1,-1,0)
24.11 3.6915 73.2 (0,2,1)
26.17 3.4057 5.8 (1,-1,2)
26.61 3.3502 21.7 (0,2,2)
28.13 3.1728 6.3 (1,-2,0)
28.34 3.1493 31.9 (0,1,4)
28.87 3.0923 45.9 (1,-2,1)
28.87 3.0923 45.9 (1,1,1)
29.96 2.9828 46.7 (1,-1,3)
30.35 2.9453 26.1 (0,2,3)
31.02 2.8833 100.0 (1,-2,2)
34.32 2.6129 37.7 (1,-2,3)
34.50 2.5998 36.0 (0,1,5)
34.63 2.5902 51.3 (1,-1,4)
35.14 2.5538 1.1 (0,3,0)
36.78 2.4435 1.3 (1,-3,0)
36.78 2.4435 1.3 (1,2,0)
37.37 2.4062 1.9 (1,-3,1)
37.55 2.3954 6.6 (0,3,2)
38.53 2.3368 16.7 (1,-2,4)
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Energy Properties

Formation Energy/atom
-0.58365
eV/atom
Energy/atom
-25.55631
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.5563
eV/atom
Volume/atom
35.72
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
11.820
GPa
GVRH
6.693
GPa
Young's Modulus E
16.891
GPa
Poisson Ratio ν
0.262
Pugh Ratio K/G
1.766
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-132.403
Lame λ
7.358
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.712
Family
Binary Alloy
Matrix Element
Te · 0.833

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-605
Reference Citation

The crystal structure and related material properties of ZrTe5 were obtained from the Materials Project database (MP-ID: mp-605, 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_ZrTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04862539
_cell_length_b   7.92425963
_cell_length_c   13.81874737
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.80070853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe5
_chemical_formula_sum   'Zr2 Te10'
_cell_volume   428.62815700
_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
  Zr  Zr0  1  0.31623227  0.63246355  0.75000000  1.0
  Zr  Zr1  1  0.68376773  0.36753645  0.25000000  1.0
  Te  Te2  1  0.67170430  0.34340761  0.75000000  1.0
  Te  Te3  1  0.32829570  0.65659239  0.25000000  1.0
  Te  Te4  1  0.92709674  0.85419248  0.84935971  1.0
  Te  Te5  1  0.07290326  0.14580752  0.15064029  1.0
  Te  Te6  1  0.07290326  0.14580752  0.34935971  1.0
  Te  Te7  1  0.92709674  0.85419248  0.65064029  1.0
  Te  Te8  1  0.21368391  0.42736881  0.56520472  1.0
  Te  Te9  1  0.78631609  0.57263119  0.43479528  1.0
  Te  Te10  1  0.78631609  0.57263119  0.06520472  1.0
  Te  Te11  1  0.21368391  0.42736881  0.93479528  1.0
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