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ZrGeTe4

Elasticity Data ELA

MP-ID: mp-13542 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZrGeTe4
MP-ID
mp-13542
Elements
3
Sites
12
Density
5.9668
g/cm³
Volume
375.29
ų
Cell a
4.0309
Å
Cell b
8.5908
Å
Cell c
11.1487
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
103.57
°
Space Group
Cmc2_1
Point Group
mm2
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
10.59 8.3510 25.1 (0,1,0)
13.25 6.6838 78.4 (0,1,1)
15.90 5.5744 2.7 (0,0,2)
19.14 4.6364 5.8 (0,1,2)
21.28 4.1755 1.1 (0,2,0)
22.69 3.9184 8.6 (1,-1,0)
22.74 3.9103 25.1 (0,2,1)
24.07 3.6967 14.5 (1,-1,1)
26.25 3.3952 18.6 (0,1,3)
26.67 3.3419 100.0 (0,2,2)
27.32 3.2650 81.1 (1,-2,0)
27.83 3.2057 8.3 (1,-1,2)
28.49 3.1334 88.6 (1,-2,1)
28.49 3.1334 88.6 (1,1,1)
31.76 2.8173 38.5 (1,-2,2)
31.76 2.8173 38.5 (1,1,2)
32.11 2.7872 99.8 (0,0,4)
32.16 2.7837 1.3 (0,3,0)
32.25 2.7760 21.6 (0,2,3)
33.17 2.7008 3.5 (0,3,1)
33.23 2.6964 63.5 (1,-1,3)
33.91 2.6438 7.0 (0,1,4)
35.83 2.5062 47.0 (1,-3,1)
35.83 2.5062 47.0 (1,2,1)
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Energy Properties

Formation Energy/atom
-0.60192
eV/atom
Energy/atom
-23.65036
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.6504
eV/atom
Volume/atom
31.27
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.376
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
13.848
GPa
GVRH
10.867
GPa
Young's Modulus E
25.841
GPa
Poisson Ratio ν
0.189
Pugh Ratio K/G
1.274
Vickers Hardness Est.
3.081
GPa
Ductility
Ductile
Anisotropy
4.289
Lame λ
6.603
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.2890
Homogeneous Poisson ν
0.1890
Debye Temperature
225.3
K
Sound Velocity
1,488.1
m/s
Homogeneity
0.1890

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13542
Reference Citation

The crystal structure and related material properties of ZrGeTe4 were obtained from the Materials Project database (MP-ID: mp-13542, 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_ZrGeTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03088570
_cell_length_b   8.59079661
_cell_length_c   11.14869593
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   103.56834087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeTe4
_chemical_formula_sum   'Zr2 Ge2 Te8'
_cell_volume   375.28811922
_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  0.65466578  0.30933156  0.72561729  1.0
  Zr  Zr1  1  0.34533422  0.69066844  0.22561729  1.0
  Ge  Ge2  1  0.77131189  0.54262379  0.53472055  1.0
  Ge  Ge3  1  0.22868811  0.45737621  0.03472055  1.0
  Te  Te4  1  0.97559361  0.95118723  0.25666576  1.0
  Te  Te5  1  0.02440639  0.04881277  0.75666576  1.0
  Te  Te6  1  0.89715978  0.79432155  0.04127532  1.0
  Te  Te7  1  0.10284022  0.20567845  0.54127532  1.0
  Te  Te8  1  0.72440595  0.44881090  0.30287612  1.0
  Te  Te9  1  0.27559405  0.55118910  0.80287612  1.0
  Te  Te10  1  0.37591730  0.75183261  0.49984596  1.0
  Te  Te11  1  0.62408270  0.24816739  -0.00015404  1.0
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