Cr2(PO4)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-935592 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cr2(PO4)3

MP-ID

mp-935592

Elements

Sites

Density

2.9691

g/cm³

Volume

435.02

Å³

Cell a

8.3357

Cell b

8.3395

Cell c

8.6600

α Angle

118.52

β Angle

90.10

γ Angle

119.94

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
14.70	6.0262	100.0	(0,1,0)
14.75	6.0059	3.3	(1,0,-1)
14.77	5.9960	33.0	(1,-1,1)
20.46	4.3403	41.7	(1,-1,-1)
20.48	4.3362	20.0	(1,0,1)
21.29	4.1726	20.4	(1,1,-1)
21.31	4.1697	42.0	(1,-2,1)
21.32	4.1679	44.5	(2,-1,0)
24.60	3.6193	35.6	(1,-2,0)
24.60	3.6189	7.7	(1,1,0)
24.65	3.6121	16.4	(2,-1,-1)
24.66	3.6107	11.7	(0,0,2)
24.68	3.6075	33.9	(2,-1,1)
24.68	3.6069	33.0	(1,1,-2)
24.71	3.6027	18.5	(1,-2,2)
26.00	3.4277	17.0	(2,0,0)
26.04	3.4222	76.2	(0,2,-2)
29.65	3.0131	3.3	(0,2,0)
29.75	3.0030	1.4	(2,0,-2)
29.80	2.9980	35.1	(2,-2,2)
32.25	2.7762	1.6	(2,0,1)
32.34	2.7678	4.8	(0,2,-3)
32.72	2.7367	7.3	(1,-2,-1)
32.74	2.7356	12.4	(1,1,1)

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Energy Properties

Formation Energy/atom

1.67402

eV/atom

Energy/atom

-3.90998

eV/atom

Energy above Hull

4.0501

eV/atom

Uncorrected Energy

-3.5612

eV/atom

Volume/atom

12.79

Å³

c/a Ratio

1.0389

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9867

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

N/A

Solute Fraction

0.294

Interstitial Fraction

0.176

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Interstitial Alloy

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (1)

aaacbgai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-935592

Reference Citation

The crystal structure and related material properties of Cr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-935592, 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_Cr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33571300
_cell_length_b   8.33945135
_cell_length_c   8.65998755
_cell_angle_alpha   118.51889369
_cell_angle_beta   90.09517337
_cell_angle_gamma   119.93858602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2(PO4)3
_chemical_formula_sum   'Cr4 P6 O24'
_cell_volume   435.01681886
_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
  Cr  Cr0  1  0.77378400  0.92125100  0.43420900  1.0
  Cr  Cr1  1  0.70715100  0.06299800  0.07714500  1.0
  Cr  Cr2  1  0.29284900  0.93700200  0.92285500  1.0
  Cr  Cr3  1  0.22621600  0.07874900  0.56579100  1.0
  P  P4  1  0.02815900  0.77583700  0.25227400  1.0
  P  P5  1  0.25975600  0.79014800  0.74642700  1.0
  P  P6  1  0.74024400  0.20985200  0.25357300  1.0
  P  P7  1  0.97184100  0.22416300  0.74772600  1.0
  P  P8  1  0.52920600  0.49755900  0.75212100  1.0
  P  P9  1  0.47079400  0.50244100  0.24787900  1.0
  O  O10  1  0.44000400  0.67252200  0.23352300  1.0
  O  O11  1  0.64684700  0.64639300  0.59522200  1.0
  O  O12  1  0.23469200  0.26212400  0.28607700  1.0
  O  O13  1  0.05604200  0.10721900  0.70550500  1.0
  O  O14  1  0.35315300  0.35360700  0.40477800  1.0
  O  O15  1  0.76530800  0.73787600  0.71392300  1.0
  O  O16  1  0.94395800  0.89278100  0.29449500  1.0
  O  O17  1  0.21331300  0.92570100  0.07459600  1.0
  O  O18  1  0.68854900  0.41935300  0.41429300  1.0
  O  O19  1  0.10928900  0.80971300  0.72303300  1.0
  O  O20  1  0.86385500  0.73734200  0.06167800  1.0
  O  O21  1  0.28163200  0.87149300  0.22242000  1.0
  O  O22  1  0.37956400  0.96778800  0.76597500  1.0
  O  O23  1  0.95627500  0.44719300  0.92318700  1.0
  O  O24  1  0.31145100  0.58064700  0.58570700  1.0
  O  O25  1  0.59861900  0.94449800  0.57593100  1.0
  O  O26  1  0.40138100  0.05550200  0.42406900  1.0
  O  O27  1  0.55999600  0.32747800  0.76647700  1.0
  O  O28  1  0.04372500  0.55280700  0.07681300  1.0
  O  O29  1  0.62043600  0.03221200  0.23402500  1.0
  O  O30  1  0.71836800  0.12850700  0.77758000  1.0
  O  O31  1  0.13614500  0.26265800  0.93832200  1.0
  O  O32  1  0.89071100  0.19028700  0.27696700  1.0
  O  O33  1  0.78668700  0.07429900  0.92540400  1.0

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