Mo3P

传统材料 TRA

MP-ID: mp-10004 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Mo3P

MP-ID

mp-10004

Elements

Sites

Density

9.1447

g/cm³

Volume

231.55

Å³

Cell a

4.8173

Cell b

7.3395

Cell c

7.3395

α Angle

83.82

β Angle

70.84

γ Angle

70.84

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
12.77	6.9331	2.2	(0,1,0)
20.54	4.3236	2.8	(1,0,0)
25.70	3.4665	2.3	(0,0,2)
25.70	3.4665	2.3	(0,2,0)
27.51	3.2427	7.0	(1,0,-1)
28.79	3.1006	2.2	(0,2,1)
33.12	2.7046	32.4	(1,-1,-1)
37.33	2.4086	4.2	(2,1,1)
38.00	2.3681	93.6	(1,0,-2)
38.00	2.3681	31.2	(1,3,0)
38.97	2.3110	58.0	(0,3,0)
39.61	2.2752	18.8	(2,0,1)
39.61	2.2752	56.5	(2,1,0)
41.17	2.1924	30.5	(0,3,-1)
41.17	2.1924	10.2	(0,3,1)
41.78	2.1618	18.7	(2,0,0)
42.39	2.1324	100.0	(1,-1,-2)
42.39	2.1324	33.3	(1,3,-1)
45.88	1.9780	29.4	(2,1,-1)
45.88	1.9780	9.8	(2,3,1)
47.27	1.9229	8.5	(0,2,3)
47.27	1.9229	8.5	(0,3,2)
47.82	1.9021	6.9	(2,0,-1)
47.82	1.9021	6.9	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.34859

eV/atom

Energy/atom

-22.15310

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1531

eV/atom

Volume/atom

14.47

Å³

c/a Ratio

1.5236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.886

Family

Binary Alloy

Matrix Element

Mo · 0.750

Related Tasks

Related computation task IDs (5)

aaadmwzx aaadqzzq aaaekygr aaaeufeu aaafsdpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10004

Reference Citation

The crystal structure and related material properties of Mo3P were obtained from the Materials Project database (MP-ID: mp-10004, 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…

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Raw CIF Data

# generated using pymatgen
data_Mo3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81725157
_cell_length_b   7.33952268
_cell_length_c   7.33952376
_cell_angle_alpha   83.81743925
_cell_angle_beta   70.84214494
_cell_angle_gamma   70.84214899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3P
_chemical_formula_sum   'Mo12 P4'
_cell_volume   231.55144019
_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
  Mo  Mo0  1  0.46795133  -0.00000000  0.59844058  1.0
  Mo  Mo1  1  0.93360809  0.59844058  0.00000000  1.0
  Mo  Mo2  1  0.53204867  0.40155942  0.00000000  1.0
  Mo  Mo3  1  0.06639191  -0.00000000  0.40155942  1.0
  Mo  Mo4  1  0.35504464  0.64495536  0.64495536  1.0
  Mo  Mo5  1  0.00000000  0.64495536  0.35504464  1.0
  Mo  Mo6  1  -0.00000000  0.35504464  0.64495536  1.0
  Mo  Mo7  1  0.64495536  0.35504464  0.35504464  1.0
  Mo  Mo8  1  0.67370446  0.00000000  0.18494945  1.0
  Mo  Mo9  1  0.14134609  0.18494945  -0.00000000  1.0
  Mo  Mo10  1  0.32629554  0.81505055  -0.00000000  1.0
  Mo  Mo11  1  0.85865391  0.00000000  0.81505055  1.0
  P  P12  1  0.20840489  0.29159511  0.29159511  1.0
  P  P13  1  0.50000000  0.29159511  0.70840489  1.0
  P  P14  1  0.50000000  0.70840489  0.29159511  1.0
  P  P15  1  0.79159511  0.70840489  0.70840489  1.0

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