Basic Information
Formula
BaMoP2
MP-ID
mp-1096841
Elements
3
Sites
8
Density
5.6546
g/cm³
Volume
173.39
ų
Cell a
3.6206
Å
Cell b
3.6206
Å
Cell c
15.2730
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 23.30 | 3.8182 | 31.1 | (0,0,0,4) |
| 28.47 | 3.1355 | 64.1 | (1,0,-1,0) |
| 29.07 | 3.0715 | 6.4 | (1,0,-1,1) |
| 30.83 | 2.9006 | 5.5 | (1,0,-1,2) |
| 35.26 | 2.5455 | 2.6 | (0,0,0,6) |
| 37.10 | 2.4232 | 100.0 | (1,0,-1,4) |
| 41.26 | 2.1880 | 3.0 | (1,0,-1,5) |
| 47.63 | 1.9091 | 6.5 | (0,0,0,8) |
| 50.41 | 1.8103 | 18.1 | (2,-1,-1,0) |
| 50.41 | 1.8103 | 9.0 | (1,1,-2,0) |
| 56.24 | 1.6358 | 16.8 | (2,-1,-1,4) |
| 56.43 | 1.6306 | 24.9 | (1,0,-1,8) |
| 58.91 | 1.5678 | 2.7 | (2,-2,0,0) |
| 58.91 | 1.5678 | 5.4 | (2,0,-2,0) |
| 63.01 | 1.4753 | 2.8 | (2,-1,-1,6) |
| 64.22 | 1.4503 | 19.5 | (2,0,-2,4) |
| 71.87 | 1.3136 | 11.4 | (2,-1,-1,8) |
| 74.56 | 1.2728 | 2.6 | (0,0,0,12) |
| 79.03 | 1.2116 | 3.2 | (2,-2,0,8) |
| 79.03 | 1.2116 | 6.3 | (2,0,-2,8) |
| 81.16 | 1.1851 | 4.4 | (3,-1,-2,0) |
| 81.16 | 1.1851 | 2.2 | (2,1,-3,0) |
| 81.64 | 1.1793 | 2.3 | (1,-1,0,12) |
| 81.64 | 1.1793 | 4.6 | (1,0,-1,12) |
Energy Properties
Formation Energy/atom
-0.49207
eV/atom
Energy/atom
-6.39096
eV/atom
Energy above Hull
0.3269
eV/atom
Uncorrected Energy
-6.3910
eV/atom
Volume/atom
21.67
ų
c/a Ratio
4.2184
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.269
Family
Interstitial Alloy
Matrix Element
P · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1096841
Reference Citation
The crystal structure and related material properties of BaMoP2 were obtained from the Materials Project database (MP-ID: mp-1096841, 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_BaMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62060037
_cell_length_b 3.62060037
_cell_length_c 15.27297200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000669
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMoP2
_chemical_formula_sum 'Ba2 Mo2 P4'
_cell_volume 173.38652397
_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
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo2 1 0.00000000 0.00000000 0.25000000 1.0
Mo Mo3 1 0.00000000 0.00000000 0.75000000 1.0
P P4 1 0.33333300 0.66666700 0.34206000 1.0
P P5 1 0.66666700 0.33333300 0.84206000 1.0
P P6 1 0.33333300 0.66666700 0.15794000 1.0
P P7 1 0.66666700 0.33333300 0.65794000 1.0
