Gd3MnB7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-976437 · Space group: Cmcm (#63)
Basic Information
Formula
Gd3MnB7
MP-ID
mp-976437
Elements
3
Sites
22
Density
7.7829
g/cm³
Volume
257.04
ų
Cell a
8.1392
Å
Cell b
8.1392
Å
Cell c
9.3708
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
24.46
°
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 |
|---|---|---|---|
| 11.12 | 7.9545 | 1.4 | (1,1,0) |
| 14.61 | 6.0643 | 7.5 | (1,1,1) |
| 22.02 | 4.0371 | 36.9 | (1,1,2) |
| 22.35 | 3.9773 | 6.1 | (2,2,0) |
| 24.31 | 3.6611 | 2.2 | (2,2,1) |
| 26.45 | 3.3701 | 77.2 | (1,0,0) |
| 28.14 | 3.1712 | 14.9 | (1,0,1) |
| 29.46 | 3.0321 | 94.1 | (2,2,2) |
| 30.75 | 2.9075 | 71.8 | (1,1,3) |
| 30.93 | 2.8909 | 9.8 | (2,1,0) |
| 32.41 | 2.7624 | 60.9 | (2,1,1) |
| 32.73 | 2.7359 | 17.9 | (1,0,2) |
| 33.81 | 2.6515 | 43.3 | (3,3,0) |
| 35.18 | 2.5513 | 15.1 | (3,3,1) |
| 36.52 | 2.4603 | 7.0 | (2,1,2) |
| 36.58 | 2.4566 | 11.1 | (2,2,3) |
| 38.43 | 2.3427 | 9.4 | (0,0,4) |
| 38.50 | 2.3384 | 34.0 | (3,2,0) |
| 39.33 | 2.2909 | 100.0 | (1,0,3) |
| 39.73 | 2.2689 | 39.1 | (3,2,1) |
| 40.13 | 2.2473 | 5.5 | (1,1,4) |
| 42.61 | 2.1217 | 16.0 | (2,1,3) |
| 43.24 | 2.0923 | 41.8 | (3,2,2) |
| 44.84 | 2.0214 | 4.0 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.56449
eV/atom
Energy/atom
-18.40984
eV/atom
Energy above Hull
0.0148
eV/atom
Uncorrected Energy
-9.4717
eV/atom
Volume/atom
11.68
ų
c/a Ratio
1.1513
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
42.2729
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.164460
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.636
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8600
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1498
J/mol·K
Ω Parameter
0.5072
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.440%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3733
smaller = more stable mixing
VEC
3.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.112
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7828
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.607
Family
Interstitial Alloy
Matrix Element
B · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976437
Reference Citation
The crystal structure and related material properties of Gd3MnB7 were obtained from the Materials Project database (MP-ID: mp-976437, 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_Gd3MnB7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13922099
_cell_length_b 8.13922099
_cell_length_c 9.37076200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 24.45961935
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3MnB7
_chemical_formula_sum 'Gd6 Mn2 B14'
_cell_volume 257.03678944
_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 0.10422500 0.10422500 0.06140500 1.0
Gd Gd1 1 0.89577400 0.89577400 0.56140500 1.0
Gd Gd2 1 0.89577400 0.89577400 0.93859500 1.0
Gd Gd3 1 0.10422500 0.10422500 0.43859400 1.0
Gd Gd4 1 0.75852900 0.75852900 0.25000000 1.0
Gd Gd5 1 0.24147100 0.24147100 0.75000100 1.0
Mn Mn6 1 0.94589800 0.94589800 0.25000000 1.0
Mn Mn7 1 0.05410200 0.05410200 0.75000100 1.0
B B8 1 0.53775800 0.53775800 0.25000000 1.0
B B9 1 0.46224200 0.46224200 0.75000100 1.0
B B10 1 0.27291500 0.27291500 0.03098400 1.0
B B11 1 0.72708400 0.72708400 0.53098300 1.0
B B12 1 0.72708400 0.72708400 0.96901700 1.0
B B13 1 0.27291500 0.27291500 0.46901800 1.0
B B14 1 0.36997900 0.36997900 0.34686000 1.0
B B15 1 0.63002100 0.63002100 0.84686100 1.0
B B16 1 0.63002100 0.63002100 0.65314000 1.0
B B17 1 0.36997900 0.36997900 0.15313900 1.0
B B18 1 0.47723400 0.47723400 0.40127200 1.0
B B19 1 0.52276600 0.52276600 0.90127200 1.0
B B20 1 0.52276600 0.52276600 0.59872900 1.0
B B21 1 0.47723400 0.47723400 0.09872900 1.0
