GdSe2

Traditional Materials TRA

MP-ID: mp-1018707 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

GdSe2

MP-ID

mp-1018707

Elements

Sites

Density

7.4505

g/cm³

Volume

140.49

Å³

Cell a

4.0907

Cell b

4.0907

Cell c

8.3954

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
21.17	4.1977	10.8	(0,0,2)
24.20	3.6774	51.2	(1,0,1)
30.51	2.9297	3.7	(1,0,2)
30.91	2.8926	37.5	(1,1,0)
31.98	2.7985	31.7	(0,0,3)
32.75	2.7348	66.6	(1,1,1)
37.77	2.3818	100.0	(1,1,2)
39.00	2.3097	59.5	(1,0,3)
43.10	2.0988	5.2	(0,0,4)
44.29	2.0454	57.3	(2,0,0)
45.08	2.0113	2.9	(1,1,3)
48.77	1.8674	5.0	(1,0,4)
49.58	1.8387	4.8	(2,0,2)
51.10	1.7875	14.0	(2,1,1)
54.73	1.6771	1.3	(2,1,2)
55.66	1.6513	25.8	(2,0,3)
59.51	1.5533	15.5	(1,0,5)
60.46	1.5313	32.8	(2,1,3)
63.51	1.4648	6.6	(2,0,4)
64.13	1.4522	7.7	(1,1,5)
64.42	1.4463	18.6	(2,2,0)
67.97	1.3791	3.7	(2,1,4)
68.64	1.3674	1.8	(2,2,2)
69.89	1.3459	2.8	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.78961

eV/atom

Energy/atom

-25.79632

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.7963

eV/atom

Volume/atom

23.41

Å³

c/a Ratio

2.0523

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9186

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.099070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (5)

aaadmrno aaadtafd aaaelfza aaaeumnb aaafdiwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018707

Reference Citation

The crystal structure and related material properties of GdSe2 were obtained from the Materials Project database (MP-ID: mp-1018707, 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_GdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09072184
_cell_length_b   4.09072184
_cell_length_c   8.39537485
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdSe2
_chemical_formula_sum   'Gd2 Se4'
_cell_volume   140.48824616
_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  0.75000000  0.75000000  0.72605392  1.0
  Gd  Gd1  1  0.25000000  0.25000000  0.27394608  1.0
  Se  Se2  1  0.75000000  0.25000000  0.00000000  1.0
  Se  Se3  1  0.25000000  0.75000000  -0.00000000  1.0
  Se  Se4  1  0.75000000  0.75000000  0.36862916  1.0
  Se  Se5  1  0.25000000  0.25000000  0.63137084  1.0

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