Gd3Se4

Traditional Materials TRA

MP-ID: mp-672292 · Space group: I-43d (#220)

Materials Project API

Basic Information

Formula

Gd3Se4

MP-ID

mp-672292

Elements

Sites

Density

7.7497

g/cm³

Volume

337.52

Å³

Cell a

7.5970

Cell b

7.5969

Cell c

7.5969

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I-43d

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
24.86	3.5813	15.8	(1,0,1)
24.86	3.5813	15.9	(1,1,0)
24.86	3.5813	15.9	(2,-1,0)
24.86	3.5813	15.8	(2,0,-1)
24.86	3.5813	15.9	(0,1,1)
24.86	3.5812	15.9	(2,-1,-1)
24.86	3.5812	15.8	(1,-2,1)
24.86	3.5812	15.9	(0,1,-2)
24.86	3.5812	31.7	(1,-2,0)
24.86	3.5812	15.8	(1,0,-2)
24.86	3.5812	15.9	(1,1,-2)
32.27	2.7741	50.0	(2,-1,1)
32.27	2.7740	50.0	(2,1,-1)
32.27	2.7740	50.0	(1,-1,2)
32.27	2.7740	50.0	(2,-2,1)
32.27	2.7740	50.0	(1,2,-1)
32.27	2.7740	50.0	(2,1,-2)
32.27	2.7740	50.0	(1,-2,2)
32.27	2.7740	50.0	(1,-2,-1)
32.27	2.7740	50.0	(1,-1,-2)
32.27	2.7740	100.0	(2,-2,-1)
32.27	2.7740	50.0	(2,-1,-2)
38.39	2.3445	15.5	(2,0,1)
38.39	2.3445	15.5	(2,1,0)

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Energy Properties

Formation Energy/atom

-2.06080

eV/atom

Energy/atom

-28.83755

eV/atom

Energy above Hull

0.0447

eV/atom

Uncorrected Energy

-28.8375

eV/atom

Volume/atom

24.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

42.9659

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.127300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadnilx aaadqzal aaaektoz aaaernnc aaafiovp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672292

Reference Citation

The crystal structure and related material properties of Gd3Se4 were obtained from the Materials Project database (MP-ID: mp-672292, 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_Gd3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59699636
_cell_length_b   7.59688301
_cell_length_c   7.59686015
_cell_angle_alpha   109.47106939
_cell_angle_beta   109.47056275
_cell_angle_gamma   109.47107032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3Se4
_chemical_formula_sum   'Gd6 Se8'
_cell_volume   337.51629126
_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
  Gd  Gd0  1  0.25000503  0.12500673  0.87500614  1.0
  Gd  Gd1  1  0.12500608  0.87500609  0.24999813  1.0
  Gd  Gd2  1  0.74999997  0.37500569  0.62500311  1.0
  Gd  Gd3  1  0.87499492  0.24999901  0.12499306  1.0
  Gd  Gd4  1  0.62499131  0.74999615  0.37499403  1.0
  Gd  Gd5  1  0.37500569  0.62500685  0.75000072  1.0
  Se  Se6  1  0.14326169  0.50000332  0.00000595  1.0
  Se  Se7  1  0.35673999  0.35673981  0.35673826  1.0
  Se  Se8  1  0.64325801  0.49999782  -0.00000073  1.0
  Se  Se9  1  0.49999818  -0.00000618  0.64326244  1.0
  Se  Se10  1  0.50000082  -0.00000336  0.14326126  1.0
  Se  Se11  1  -0.00000042  0.64325251  0.49999747  1.0
  Se  Se12  1  0.85673731  0.85674363  0.85674426  1.0
  Se  Se13  1  0.99999942  0.14325193  0.49999690  1.0

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