CrGa3P4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-985440 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

CrGa3P4

MP-ID

mp-985440

Elements

Sites

Density

3.8617

g/cm³

Volume

165.58

Å³

Cell a

5.4912

Cell b

5.4912

Cell c

5.4912

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
28.15	3.1703	100.0	(1,1,1)
32.61	2.7456	12.7	(2,0,0)
46.79	1.9414	60.9	(2,2,0)
55.50	1.6557	41.3	(3,1,1)
58.20	1.5852	3.2	(2,2,2)
68.33	1.3728	9.3	(4,0,0)
75.46	1.2598	16.0	(3,3,1)
77.78	1.2279	3.7	(4,2,0)
86.91	1.1209	19.5	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.27096

eV/atom

Energy/atom

-10.94721

eV/atom

Energy above Hull

0.2124

eV/atom

Uncorrected Energy

-5.2784

eV/atom

Volume/atom

20.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018140

μB/Å³

Elastic Properties

K_VRH

-0.003

GPa

G_VRH

-0.001

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

3.639

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-235,869.587

Lame λ

-0.002

GPa

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

Score

0.389

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (4)

aaadccpx aaadoccq aaadvvhr aaaeqfla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985440

Reference Citation

The crystal structure and related material properties of CrGa3P4 were obtained from the Materials Project database (MP-ID: mp-985440, 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_CrGa3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49118400
_cell_length_b   5.49118400
_cell_length_c   5.49118400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa3P4
_chemical_formula_sum   'Cr1 Ga3 P4'
_cell_volume   165.57622973
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga2  1  0.50000000  0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  0.00000000  1.0
  P  P4  1  0.24627700  0.24627700  0.24627700  1.0
  P  P5  1  0.75372300  0.75372300  0.24627700  1.0
  P  P6  1  0.24627700  0.75372300  0.75372300  1.0
  P  P7  1  0.75372300  0.24627700  0.75372300  1.0

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