Cr3P

Traditional Materials TRA

MP-ID: mp-7806 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

Cr3P

MP-ID

mp-7806

Elements

Sites

Density

6.8344

g/cm³

Volume

181.70

Å³

Cell a

4.4500

Cell b

6.7662

Cell c

6.7662

α Angle

83.79

β Angle

70.80

γ Angle

70.80

Space Group

I-4

Point Group

-4

Crystal System

Tetragonal

Bravais Lattice

Stability

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
13.86	6.3900	1.1	(0,1,0)
13.86	6.3900	1.1	(0,0,1)
19.65	4.5188	2.3	(0,1,1)
19.65	4.5181	2.3	(0,1,-1)
22.27	3.9923	5.1	(1,0,0)
22.27	3.9922	5.1	(1,1,1)
22.27	3.9922	5.1	(1,0,1)
22.27	3.9921	5.1	(1,1,0)
29.86	2.9919	5.7	(1,-1,0)
29.86	2.9919	1.4	(1,0,-1)
29.87	2.9918	1.4	(1,1,2)
29.87	2.9918	5.8	(1,2,1)
29.87	2.9917	1.4	(1,-1,1)
29.87	2.9917	5.7	(1,1,-1)
29.87	2.9917	5.7	(1,0,2)
29.87	2.9916	1.4	(1,2,0)
36.00	2.4947	25.5	(1,-1,-1)
36.00	2.4946	25.5	(1,2,2)
36.01	2.4944	25.5	(1,-1,2)
36.01	2.4944	25.5	(1,2,-1)
39.90	2.2594	2.7	(0,2,2)
39.91	2.2590	2.7	(0,2,-2)
40.54	2.2250	6.9	(2,1,1)
41.34	2.1839	72.7	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.12910

eV/atom

Energy/atom

-13.68463

eV/atom

Energy above Hull

0.1238

eV/atom

Uncorrected Energy

-13.6846

eV/atom

Volume/atom

11.36

Å³

c/a Ratio

1.5205

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.804

Family

Binary Alloy

Matrix Element

Cr · 0.750

Related Tasks

Related computation task IDs (5)

aaadnbst aaadrmpo aaaemoih aaaetzpb aaafyigg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7806

Reference Citation

The crystal structure and related material properties of Cr3P were obtained from the Materials Project database (MP-ID: mp-7806, 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_Cr3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44996942
_cell_length_b   6.76623870
_cell_length_c   6.76622289
_cell_angle_alpha   83.78545949
_cell_angle_beta   70.80300782
_cell_angle_gamma   70.80405379
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3P
_chemical_formula_sum   'Cr12 P4'
_cell_volume   181.70191202
_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
  Cr  Cr0  1  0.35922945  0.66956171  0.61333667  1.0
  Cr  Cr1  1  0.02739423  0.61337505  0.33049310  1.0
  Cr  Cr2  1  0.97129624  0.38662679  0.66950412  1.0
  Cr  Cr3  1  0.64203922  0.33047073  0.38667315  1.0
  Cr  Cr4  1  0.93859686  0.05643023  0.61114136  1.0
  Cr  Cr5  1  0.45030241  0.61114437  0.94355409  1.0
  Cr  Cr6  1  0.00477849  0.38884548  0.05636362  1.0
  Cr  Cr7  1  0.60628338  0.94359845  0.38885240  1.0
  Cr  Cr8  1  0.16072723  0.97504892  0.17601995  1.0
  Cr  Cr9  1  0.66326488  0.17588456  0.02494968  1.0
  Cr  Cr10  1  0.86423387  0.82399626  0.97505547  1.0
  Cr  Cr11  1  0.31185311  0.02496386  0.82406170  1.0
  P  P12  1  0.21544301  0.24571298  0.33362562  1.0
  P  P13  1  0.45088425  0.33370161  0.75435026  1.0
  P  P14  1  0.53886239  0.66630492  0.24568917  1.0
  P  P15  1  0.79481097  0.75433409  0.66632864  1.0

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