Basic Information
Formula
Ca3(GaPd)2
MP-ID
mp-31480
Elements
3
Sites
28
Density
4.9566
g/cm³
Volume
633.20
ų
Cell a
5.7968
Å
Cell b
7.8934
Å
Cell c
13.8385
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.79 | 6.9192 | 17.8 | (0,0,2) |
| 15.28 | 5.7968 | 37.1 | (1,0,0) |
| 18.99 | 4.6722 | 1.3 | (1,1,0) |
| 19.98 | 4.4435 | 28.3 | (1,0,2) |
| 20.06 | 4.4267 | 52.1 | (1,1,1) |
| 22.53 | 3.9467 | 16.1 | (0,2,0) |
| 22.97 | 3.8721 | 2.5 | (1,1,2) |
| 23.44 | 3.7954 | 7.9 | (0,2,1) |
| 25.99 | 3.4282 | 1.1 | (0,2,2) |
| 27.17 | 3.2826 | 7.7 | (1,1,3) |
| 28.10 | 3.1753 | 1.3 | (1,2,1) |
| 29.79 | 2.9989 | 4.0 | (0,2,3) |
| 30.29 | 2.9508 | 3.4 | (1,2,2) |
| 30.85 | 2.8984 | 2.0 | (2,0,0) |
| 32.20 | 2.7804 | 16.8 | (1,1,4) |
| 32.92 | 2.7208 | 18.6 | (2,1,0) |
| 33.57 | 2.6697 | 11.6 | (2,1,1) |
| 33.65 | 2.6635 | 27.7 | (1,2,3) |
| 34.47 | 2.6016 | 34.8 | (0,2,4) |
| 37.54 | 2.3959 | 42.1 | (1,3,0) |
| 37.78 | 2.3813 | 7.3 | (1,1,5) |
| 37.91 | 2.3735 | 29.2 | (1,2,4) |
| 38.12 | 2.3608 | 5.9 | (1,3,1) |
| 38.41 | 2.3435 | 100.0 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.74148
eV/atom
Energy/atom
-13.58739
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.5874
eV/atom
Volume/atom
22.61
ų
c/a Ratio
2.3873
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Ca · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.470
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31480
Reference Citation
The crystal structure and related material properties of Ca3(GaPd)2 were obtained from the Materials Project database (MP-ID: mp-31480, 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_Ca3(GaPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79683036
_cell_length_b 7.89339315
_cell_length_c 13.83845878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(GaPd)2
_chemical_formula_sum 'Ca12 Ga8 Pd8'
_cell_volume 633.20166792
_cell_formula_units_Z 4
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
Ca Ca0 1 0.14080317 0.60614244 0.09909663 1.0
Ca Ca1 1 0.14080317 0.89385756 0.90090337 1.0
Ca Ca2 1 0.85919683 0.10614244 0.40090337 1.0
Ca Ca3 1 0.85919683 0.39385756 0.59909663 1.0
Ca Ca4 1 0.85919683 0.39385756 0.90090337 1.0
Ca Ca5 1 0.85919683 0.10614244 0.09909663 1.0
Ca Ca6 1 0.14080317 0.89385756 0.59909663 1.0
Ca Ca7 1 0.14080317 0.60614244 0.40090337 1.0
Ca Ca8 1 0.36412591 0.25603118 0.25000000 1.0
Ca Ca9 1 0.36412591 0.24396882 0.75000000 1.0
Ca Ca10 1 0.63587409 0.75603118 0.25000000 1.0
Ca Ca11 1 0.63587409 0.74396882 0.75000000 1.0
Ga Ga12 1 0.37229022 0.25000000 -0.00000000 1.0
Ga Ga13 1 0.62770978 0.75000000 0.50000000 1.0
Ga Ga14 1 0.62770978 0.75000000 -0.00000000 1.0
Ga Ga15 1 0.37229022 0.25000000 0.50000000 1.0
Ga Ga16 1 0.85022964 0.40620453 0.25000000 1.0
Ga Ga17 1 0.85022964 0.09379547 0.75000000 1.0
Ga Ga18 1 0.14977036 0.90620453 0.25000000 1.0
Ga Ga19 1 0.14977036 0.59379547 0.75000000 1.0
Pd Pd20 1 0.63273945 0.46775484 0.09174470 1.0
Pd Pd21 1 0.63273945 0.03224516 0.90825530 1.0
Pd Pd22 1 0.36726055 0.96775484 0.40825530 1.0
Pd Pd23 1 0.36726055 0.53224516 0.59174470 1.0
Pd Pd24 1 0.36726055 0.53224516 0.90825530 1.0
Pd Pd25 1 0.36726055 0.96775484 0.09174470 1.0
Pd Pd26 1 0.63273945 0.03224516 0.59174470 1.0
Pd Pd27 1 0.63273945 0.46775484 0.40825530 1.0
