TePd3

Traditional Materials TRA

MP-ID: mp-979273 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

TePd3

MP-ID

mp-979273

Elements

Sites

Density

11.0019

g/cm³

Volume

67.45

Å³

Cell a

4.6060

Cell b

4.6060

Cell c

4.6060

α Angle

121.51

β Angle

121.51

γ Angle

87.41

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
39.16	2.3006	100.0	(1,1,0)
40.07	2.2503	46.8	(1,-1,1)
55.17	1.6649	9.1	(2,2,-2)
57.96	1.5912	15.6	(0,0,2)
70.34	1.3384	17.2	(3,1,-1)
72.18	1.3087	31.9	(2,0,1)
84.16	1.1503	10.7	(2,2,0)
86.50	1.1252	5.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.21238

eV/atom

Energy/atom

-23.78703

eV/atom

Energy above Hull

0.0592

eV/atom

Uncorrected Energy

-23.7870

eV/atom

Volume/atom

16.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.602

Family

Binary Alloy

Matrix Element

Pd · 0.750

Related Tasks

Related computation task IDs (5)

aaadnuwa aaadwmgz aaaekmpt aaaetewh aaafsluu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979273

Reference Citation

The crystal structure and related material properties of TePd3 were obtained from the Materials Project database (MP-ID: mp-979273, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TePd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60595340
_cell_length_b   4.60595340
_cell_length_c   4.60595340
_cell_angle_alpha   121.50733066
_cell_angle_beta   121.50733066
_cell_angle_gamma   87.40847051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePd3
_chemical_formula_sum   'Te1 Pd3'
_cell_volume   67.44534037
_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
  Te  Te0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Pd  Pd1  1  0.75000100  0.25000000  0.50000100  1.0
  Pd  Pd2  1  0.25000000  0.75000100  0.50000100  1.0
  Pd  Pd3  1  0.50000000  0.50000000  -0.00000000  1.0

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