Basic Information
Formula
Gd3ReO7
MP-ID
mp-31101
Elements
3
Sites
22
Density
8.4682
g/cm³
Volume
301.96
ų
Cell a
6.5507
Å
Cell b
6.5507
Å
Cell c
7.5018
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
110.28
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 14.41 | 6.1447 | 2.9 | (1,0,0) |
| 16.49 | 5.3751 | 1.2 | (1,-1,0) |
| 18.67 | 4.7536 | 1.6 | (1,0,1) |
| 26.61 | 3.3502 | 5.7 | (1,1,1) |
| 27.87 | 3.2016 | 1.0 | (1,0,2) |
| 29.03 | 3.0760 | 100.0 | (1,-1,2) |
| 29.06 | 3.0723 | 97.6 | (2,0,0) |
| 30.10 | 2.9685 | 3.5 | (2,-1,1) |
| 31.47 | 2.8431 | 6.8 | (2,0,1) |
| 33.34 | 2.6876 | 25.5 | (2,-2,0) |
| 33.83 | 2.6499 | 46.2 | (1,1,2) |
| 41.35 | 2.1833 | 1.4 | (3,-1,0) |
| 43.15 | 2.0964 | 4.1 | (3,-1,1) |
| 43.52 | 2.0795 | 2.3 | (1,1,3) |
| 44.22 | 2.0482 | 2.2 | (3,0,0) |
| 45.53 | 1.9923 | 4.1 | (3,-2,1) |
| 45.88 | 1.9779 | 2.0 | (2,-1,3) |
| 46.84 | 1.9394 | 2.3 | (2,0,3) |
| 48.23 | 1.8870 | 53.1 | (3,-1,2) |
| 48.54 | 1.8755 | 16.9 | (0,0,4) |
| 48.63 | 1.8721 | 9.7 | (2,2,0) |
| 50.23 | 1.8164 | 3.3 | (2,2,1) |
| 51.70 | 1.7680 | 1.4 | (3,1,0) |
| 53.23 | 1.7208 | 6.5 | (3,1,1) |
Energy Properties
Formation Energy/atom
-3.29913
eV/atom
Energy/atom
-11.41843
eV/atom
Energy above Hull
0.0298
eV/atom
Uncorrected Energy
-10.9812
eV/atom
Volume/atom
13.73
ų
c/a Ratio
1.1452
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
38.3472
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.126990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
N/A
Solute Fraction
0.364
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.597
Family
O-rich Multi-Component
Matrix Element
O · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31101
Reference Citation
The crystal structure and related material properties of Gd3ReO7 were obtained from the Materials Project database (MP-ID: mp-31101, 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_Gd3ReO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55066047
_cell_length_b 6.55066047
_cell_length_c 7.50182900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.27820297
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3ReO7
_chemical_formula_sum 'Gd6 Re2 O14'
_cell_volume 301.96028960
_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
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.44478500 0.97944400 0.75000000 1.0
Gd Gd3 1 0.55521500 0.02055600 0.25000000 1.0
Gd Gd4 1 0.97944400 0.44478500 0.75000000 1.0
Gd Gd5 1 0.02055600 0.55521500 0.25000000 1.0
Re Re6 1 0.00000000 0.00000000 0.00000000 1.0
Re Re7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.61077800 0.34523500 0.75000000 1.0
O O9 1 0.38922200 0.65476500 0.25000000 1.0
O O10 1 0.34523500 0.61077800 0.75000000 1.0
O O11 1 0.65476500 0.38922200 0.25000000 1.0
O O12 1 0.32001000 0.06736400 0.02957700 1.0
O O13 1 0.67999000 0.93263600 0.52957700 1.0
O O14 1 0.06736400 0.32001000 0.47042300 1.0
O O15 1 0.93263600 0.67999000 0.97042300 1.0
O O16 1 0.95117200 0.95117200 0.25000000 1.0
O O17 1 0.04882800 0.04882800 0.75000000 1.0
O O18 1 0.06736400 0.32001000 0.02957700 1.0
O O19 1 0.93263600 0.67999000 0.52957700 1.0
O O20 1 0.32001000 0.06736400 0.47042300 1.0
O O21 1 0.67999000 0.93263600 0.97042300 1.0
