Te3Pd13
传统材料 TRAMP-ID: mp-638586 · Space group: Fd-3m (#227)
Basic Information
Formula
Te3Pd13
MP-ID
mp-638586
Elements
2
Sites
32
Density
11.1772
g/cm³
Volume
524.81
ų
Cell a
9.0536
Å
Cell b
9.0550
Å
Cell c
9.0538
Å
α Angle
59.99
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 36.46 | 2.4645 | 1.1 | (0,3,2) |
| 36.46 | 2.4644 | 1.1 | (1,3,3) |
| 36.46 | 2.4644 | 2.9 | (0,3,0) |
| 36.46 | 2.4643 | 1.1 | (1,-2,-2) |
| 36.46 | 2.4643 | 1.1 | (0,2,3) |
| 36.46 | 2.4643 | 2.9 | (3,3,3) |
| 36.46 | 2.4642 | 1.1 | (2,3,0) |
| 36.46 | 2.4642 | 1.1 | (3,3,1) |
| 36.46 | 2.4641 | 1.0 | (2,-1,2) |
| 36.46 | 2.4641 | 1.1 | (3,0,2) |
| 36.46 | 2.4641 | 3.0 | (3,0,0) |
| 36.46 | 2.4641 | 1.1 | (3,1,3) |
| 36.46 | 2.4640 | 1.1 | (2,0,3) |
| 36.46 | 2.4640 | 1.1 | (3,2,0) |
| 36.47 | 2.4640 | 1.1 | (2,2,-1) |
| 36.47 | 2.4640 | 3.0 | (0,0,3) |
| 39.82 | 2.2637 | 100.0 | (2,4,2) |
| 39.82 | 2.2636 | 100.0 | (2,-2,0) |
| 39.83 | 2.2635 | 99.9 | (2,2,4) |
| 39.83 | 2.2634 | 99.9 | (4,2,2) |
| 39.83 | 2.2634 | 99.9 | (0,2,-2) |
| 39.83 | 2.2633 | 99.9 | (2,0,-2) |
| 55.10 | 1.6669 | 1.6 | (5,2,4) |
| 57.58 | 1.6007 | 31.4 | (0,4,4) |
Energy Properties
Formation Energy/atom
-0.21281
eV/atom
Energy/atom
-23.63391
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.6339
eV/atom
Volume/atom
16.40
ų
c/a Ratio
1.0000
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.813
Element Family
N/A
Solute Fraction
0.188
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.640
Family
Binary Alloy
Matrix Element
Pd · 0.813
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-638586
Reference Citation
The crystal structure and related material properties of Te3Pd13 were obtained from the Materials Project database (MP-ID: mp-638586, 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_Te3Pd13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05356789
_cell_length_b 9.05496302
_cell_length_c 9.05383727
_cell_angle_alpha 59.99372403
_cell_angle_beta 59.99757364
_cell_angle_gamma 60.00195654
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3Pd13
_chemical_formula_sum 'Te6 Pd26'
_cell_volume 524.80985771
_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
Te Te0 1 0.87496433 0.87513074 0.87484893 1.0
Te Te1 1 0.50005068 0.49999135 -0.00001927 1.0
Te Te2 1 0.49999440 0.49997668 0.50003306 1.0
Te Te3 1 0.49991846 0.00003694 0.49997997 1.0
Te Te4 1 -0.00000145 0.49999963 0.49997384 1.0
Te Te5 1 0.12506396 0.12488811 0.12513676 1.0
Pd Pd6 1 0.76073557 0.76071307 0.76068864 1.0
Pd Pd7 1 0.37502044 0.37500961 0.37500921 1.0
Pd Pd8 1 0.13771181 0.61230646 0.13768439 1.0
Pd Pd9 1 0.76068028 0.21797031 0.76065887 1.0
Pd Pd10 1 -0.00000298 -0.00000384 0.00001383 1.0
Pd Pd11 1 0.78220161 0.23928080 0.23927692 1.0
Pd Pd12 1 0.61230969 0.13767806 0.13770573 1.0
Pd Pd13 1 0.76074958 0.76073855 0.21779076 1.0
Pd Pd14 1 0.61229469 0.13767758 0.61231417 1.0
Pd Pd15 1 0.86232393 0.38768125 0.86230610 1.0
Pd Pd16 1 0.13769841 0.61228870 0.61231792 1.0
Pd Pd17 1 0.23926268 0.23928992 0.23932614 1.0
Pd Pd18 1 0.23931259 0.78203961 0.23934250 1.0
Pd Pd19 1 0.61230314 0.61231169 0.13770311 1.0
Pd Pd20 1 -0.00000505 -0.00000957 0.50000386 1.0
Pd Pd21 1 0.86228538 0.86233205 0.38767691 1.0
Pd Pd22 1 0.62498932 0.62501630 0.62498022 1.0
Pd Pd23 1 0.38770676 0.86230313 0.38768306 1.0
Pd Pd24 1 0.86229137 0.38770171 0.38768623 1.0
Pd Pd25 1 -0.00000473 0.49999903 0.00000482 1.0
Pd Pd26 1 0.38768846 0.38768955 0.86231196 1.0
Pd Pd27 1 0.38770559 0.86231724 0.86228569 1.0
Pd Pd28 1 0.23926117 0.23926260 0.78220614 1.0
Pd Pd29 1 0.21780512 0.76071474 0.76073154 1.0
Pd Pd30 1 0.13768221 0.13767574 0.61233779 1.0
Pd Pd31 1 0.50000358 -0.00000675 0.00000219 1.0
