Cr3Se

传统材料 TRA

MP-ID: mp-984712 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cr3Se

MP-ID

mp-984712

Elements

Sites

Density

7.8490

g/cm³

Volume

49.71

Å³

Cell a

4.7972

Cell b

4.7972

Cell c

4.7972

α Angle

137.56

β Angle

137.56

γ Angle

61.58

Space Group

I4/mmm

Point Group

4/mmm

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 10)

2θ	d (Å)	I	hkl
21.56	4.1210	1.7	(1,1,-1)
27.88	3.2005	3.6	(1,0,-1)
41.93	2.1547	1.3	(2,1,-2)
42.87	2.1096	100.0	(2,0,-1)
43.94	2.0605	23.2	(2,2,-2)
52.71	1.7365	25.9	(1,-1,1)
60.67	1.5263	1.1	(2,-1,-1)
70.98	1.3278	19.8	(3,1,-3)
77.78	1.2279	7.5	(2,-2,0)
80.04	1.1989	13.9	(3,3,-4)

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Energy Properties

Formation Energy/atom

0.24208

eV/atom

Energy/atom

-7.87168

eV/atom

Energy above Hull

0.5798

eV/atom

Uncorrected Energy

-7.7537

eV/atom

Volume/atom

12.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0046

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

K_VRH

-243.236

GPa

G_VRH

124.341

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-1.956

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.575

Lame λ

-326.130

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Binary Alloy

Matrix Element

Cr · 0.750

Related Tasks

Related computation task IDs (5)

aaadnrox aaadupjx aaadxybi aaaetset aaafckyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984712

Reference Citation

The crystal structure and related material properties of Cr3Se were obtained from the Materials Project database (MP-ID: mp-984712, 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_Cr3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79721553
_cell_length_b   4.79721553
_cell_length_c   4.79721553
_cell_angle_alpha   137.55641551
_cell_angle_beta   137.55641551
_cell_angle_gamma   61.58305245
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Se
_chemical_formula_sum   'Cr3 Se1'
_cell_volume   49.70567392
_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  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr1  1  0.25000000  0.75000000  0.50000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se3  1  0.00000000  0.00000000  0.00000000  1.0

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