LaSe

传统材料 TRA

MP-ID: mp-642890 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LaSe

MP-ID

mp-642890

Elements

Sites

Density

2.2882

g/cm³

Volume

632.43

Å³

Cell a

4.2155

Cell b

4.2162

Cell c

35.5845

α Angle

90.31

β Angle

90.42

γ Angle

90.10

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 11)

2θ	d (Å)	I	hkl
4.97	17.7915	100.0	(0,0,2)
9.94	8.8958	8.0	(0,0,4)
19.96	4.4479	1.4	(0,0,8)
25.03	3.5583	2.4	(0,0,10)
30.05	2.9735	2.3	(1,-1,-1)
30.06	2.9728	2.3	(1,-1,1)
30.09	2.9702	1.6	(1,1,-1)
30.13	2.9658	1.6	(1,1,1)
30.14	2.9653	1.9	(0,0,12)
30.89	2.8944	1.2	(1,-1,-3)
30.91	2.8925	1.1	(1,-1,3)

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Energy Properties

Formation Energy/atom

-2.02265

eV/atom

Energy/atom

-24.05082

eV/atom

Energy above Hull

0.2413

eV/atom

Uncorrected Energy

-5.9689

eV/atom

Volume/atom

79.05

Å³

c/a Ratio

8.4414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.383

Family

Binary Alloy

Matrix Element

La · 0.500

Related Tasks

Related computation task IDs (4)

aaaddnky aaadnnpt aaadrdys aaaeruzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642890

Reference Citation

The crystal structure and related material properties of LaSe were obtained from the Materials Project database (MP-ID: mp-642890, 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_LaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21545900
_cell_length_b   4.21624125
_cell_length_c   35.58450077
_cell_angle_alpha   90.31117947
_cell_angle_beta   90.42402596
_cell_angle_gamma   90.09865839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSe
_chemical_formula_sum   'La4 Se4'
_cell_volume   632.42965666
_cell_formula_units_Z   4
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
  La  La0  1  0.54472600  0.80064300  0.28712200  1.0
  La  La1  1  0.03840100  0.29853400  0.21459000  1.0
  La  La2  1  0.96159900  0.70146600  0.78541000  1.0
  La  La3  1  0.45527400  0.19935700  0.71287800  1.0
  Se  Se4  1  0.04578400  0.30117600  0.30060200  1.0
  Se  Se5  1  0.53770100  0.79792900  0.20115900  1.0
  Se  Se6  1  0.46229900  0.20207100  0.79884100  1.0
  Se  Se7  1  0.95421600  0.69882400  0.69939800  1.0

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