Basic Information
Formula
PaCoSi3
MP-ID
mp-3251134
Elements
3
Sites
10
Density
7.7321
g/cm³
Volume
160.74
ų
Cell a
10.6706
Å
Cell b
10.6706
Å
Cell c
3.9122
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
158.85
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 8.43 | 10.4893 | 48.4 | (1,-1,0) |
| 16.91 | 5.2447 | 31.0 | (2,-2,0) |
| 22.73 | 3.9122 | 13.6 | (0,0,1) |
| 23.10 | 3.8505 | 5.1 | (1,0,0) |
| 24.28 | 3.6655 | 12.3 | (1,-1,1) |
| 25.48 | 3.4964 | 14.4 | (3,-3,0) |
| 26.07 | 3.4174 | 17.5 | (1,-2,0) |
| 26.07 | 3.4174 | 17.5 | (2,-1,0) |
| 28.46 | 3.1358 | 4.8 | (2,-2,1) |
| 31.24 | 2.8632 | 16.0 | (3,-2,0) |
| 32.63 | 2.7442 | 16.1 | (1,0,1) |
| 34.19 | 2.6223 | 4.0 | (4,-4,0) |
| 34.40 | 2.6070 | 39.5 | (3,-3,1) |
| 34.86 | 2.5737 | 100.0 | (2,-1,1) |
| 37.80 | 2.3802 | 6.6 | (4,-3,0) |
| 38.98 | 2.3105 | 6.9 | (3,-2,1) |
| 41.45 | 2.1783 | 9.5 | (4,-4,1) |
| 43.12 | 2.0979 | 1.8 | (5,-5,0) |
| 44.56 | 2.0334 | 11.3 | (4,-3,1) |
| 45.27 | 2.0031 | 26.3 | (5,-4,0) |
| 46.36 | 1.9585 | 17.0 | (1,1,0) |
| 46.42 | 1.9561 | 17.0 | (0,0,2) |
| 47.21 | 1.9252 | 1.8 | (2,0,0) |
| 47.27 | 1.9229 | 1.8 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-0.56728
eV/atom
Energy/atom
-23.84959
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8496
eV/atom
Volume/atom
16.07
ų
c/a Ratio
0.3666
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
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
Si · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.600
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
Interstitial Alloy
Matrix Element
Si · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251134
Reference Citation
The crystal structure and related material properties of PaCoSi3 were obtained from the Materials Project database (MP-ID: mp-3251134, 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_PaCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67060215
_cell_length_b 10.67060265
_cell_length_c 3.91216152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.84781544
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCoSi3
_chemical_formula_sum 'Pa2 Co2 Si6'
_cell_volume 160.73742686
_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
Pa Pa0 1 0.66697251 0.33302749 0.50000000 1.0
Pa Pa1 1 0.33302749 0.66697251 0.50000000 1.0
Co Co2 1 0.88700882 0.11299118 0.00000000 1.0
Co Co3 1 0.11299118 0.88700882 0.00000000 1.0
Si Si4 1 0.94374881 0.05625119 0.50000000 1.0
Si Si5 1 0.05625119 0.94374881 0.50000000 1.0
Si Si6 1 0.78082905 0.21917095 0.00000000 1.0
Si Si7 1 0.21917095 0.78082905 0.00000000 1.0
Si Si8 1 0.55608149 0.44391851 0.00000000 1.0
Si Si9 1 0.44391851 0.55608149 0.00000000 1.0
