PrMo3

Traditional Materials TRA

MP-ID: mp-978086 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrMo3

MP-ID

mp-978086

Elements

Sites

Density

8.0144

g/cm³

Volume

177.66

Å³

Cell a

6.8066

Cell b

6.8066

Cell c

4.4278

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.03	5.8947	14.7	(1,0,-1,0)
25.15	3.5403	14.7	(1,0,-1,1)
26.18	3.4033	5.8	(2,-1,-1,0)
26.18	3.4033	2.9	(1,1,-2,0)
30.33	2.9474	24.8	(2,0,-2,0)
36.63	2.4535	100.0	(2,0,-2,1)
40.49	2.2280	17.5	(3,-1,-2,0)
40.76	2.2139	21.4	(0,0,0,2)
43.67	2.0726	1.8	(1,0,-1,2)
49.09	1.8558	3.2	(2,-1,-1,2)
50.84	1.7960	17.0	(3,0,-3,1)
51.64	1.7702	10.8	(2,0,-2,2)
53.88	1.7017	11.2	(4,-2,-2,0)
58.80	1.5704	11.4	(3,-1,-2,2)
60.35	1.5337	16.0	(4,-1,-3,1)
63.08	1.4737	1.8	(4,0,-4,0)
65.16	1.4318	1.1	(1,0,-1,3)
66.92	1.3983	1.5	(4,-4,0,1)
66.92	1.3983	3.0	(4,0,-4,1)
69.51	1.3523	2.6	(5,-2,-3,0)
69.51	1.3523	1.3	(3,2,-5,0)
69.70	1.3492	10.2	(4,-2,-2,2)
71.49	1.3197	13.6	(2,0,-2,3)
73.18	1.2934	2.6	(5,-2,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

0.56691

eV/atom

Energy/atom

-26.33807

eV/atom

Energy above Hull

0.5669

eV/atom

Uncorrected Energy

-8.7626

eV/atom

Volume/atom

22.21

Å³

c/a Ratio

0.6505

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Binary Alloy

Matrix Element

Mo · 0.750

Related Tasks

Related computation task IDs (5)

aaadcbay aaadoeeb aaadvtlo aaaeqcul aaafbanx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978086

Reference Citation

The crystal structure and related material properties of PrMo3 were obtained from the Materials Project database (MP-ID: mp-978086, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PrMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80663627
_cell_length_b   6.80663627
_cell_length_c   4.42783700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrMo3
_chemical_formula_sum   'Pr2 Mo6'
_cell_volume   177.65904868
_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
  Pr  Pr0  1  0.33333300  0.66666700  0.75000000  1.0
  Pr  Pr1  1  0.66666700  0.33333300  0.25000000  1.0
  Mo  Mo2  1  0.12976500  0.25953000  0.25000000  1.0
  Mo  Mo3  1  0.74047000  0.87023500  0.25000000  1.0
  Mo  Mo4  1  0.12976500  0.87023500  0.25000000  1.0
  Mo  Mo5  1  0.87023500  0.74047000  0.75000000  1.0
  Mo  Mo6  1  0.25953000  0.12976500  0.75000000  1.0
  Mo  Mo7  1  0.87023500  0.12976500  0.75000000  1.0

Get direct link