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Mo3Se4

Traditional Materials TRA

MP-ID: mp-1181732 · Space group: P-1 (#2)

Basic Information

Formula
Mo3Se4
MP-ID
mp-1181732
Elements
2
Sites
14
Density
6.2805
g/cm³
Volume
319.21
ų
Cell a
10.5462
Å
Cell b
4.7213
Å
Cell c
8.5295
Å
α Angle
66.42
°
β Angle
109.90
°
γ Angle
123.90
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.23 8.6488 18.6 (1,0,0)
11.46 7.7238 100.0 (0,0,1)
14.15 6.2608 23.3 (1,0,-1)
16.53 5.3644 53.8 (1,0,1)
19.30 4.5992 2.9 (1,-1,-1)
20.40 4.3524 20.3 (2,-1,-1)
20.54 4.3244 21.6 (2,0,0)
20.56 4.3192 10.4 (1,-1,0)
21.95 4.0489 49.4 (2,0,-1)
22.45 3.9610 4.4 (2,-1,0)
23.03 3.8619 4.2 (0,0,2)
23.28 3.8209 29.2 (0,1,1)
23.57 3.7741 14.9 (0,1,0)
23.74 3.7482 14.7 (1,0,-2)
24.29 3.6644 9.1 (1,-1,-2)
24.44 3.6426 26.2 (2,-1,-2)
25.10 3.5472 7.5 (2,0,1)
26.69 3.3397 10.7 (1,0,2)
27.26 3.2711 21.7 (1,-1,1)
28.27 3.1574 3.1 (0,1,2)
28.31 3.1527 4.7 (3,-1,0)
28.51 3.1304 1.2 (2,0,-2)
28.65 3.1159 5.0 (3,-1,-2)
28.99 3.0796 38.5 (0,1,-1)
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Energy Properties

Formation Energy/atom
0.13652
eV/atom
Energy/atom
-19.21522
eV/atom
Energy above Hull
0.7793
eV/atom
Uncorrected Energy
-6.4434
eV/atom
Volume/atom
22.80
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.1561
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000490
μB/ų

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
A
Score
0.453
Family
Binary Alloy
Matrix Element
Se · 0.571

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1181732
Reference Citation

The crystal structure and related material properties of Mo3Se4 were obtained from the Materials Project database (MP-ID: mp-1181732, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Mo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.54617287
_cell_length_b   4.72126655
_cell_length_c   8.52950924
_cell_angle_alpha   66.42165808
_cell_angle_beta   109.90491953
_cell_angle_gamma   123.89863529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Se4
_chemical_formula_sum   'Mo6 Se8'
_cell_volume   319.21009372
_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
  Mo  Mo0  1  0.05950400  0.77019000  0.89205700  1.0
  Mo  Mo1  1  0.46841900  0.47706500  0.35201500  1.0
  Mo  Mo2  1  0.23408200  0.36609700  0.97688200  1.0
  Mo  Mo3  1  0.94049600  0.22981000  0.10794300  1.0
  Mo  Mo4  1  0.53158100  0.52293500  0.64798500  1.0
  Mo  Mo5  1  0.76591800  0.63390300  0.02311800  1.0
  Se  Se6  1  0.18891600  0.25307000  0.26663900  1.0
  Se  Se7  1  0.51341100  0.05378000  0.32231200  1.0
  Se  Se8  1  0.88435700  0.41312900  0.31121100  1.0
  Se  Se9  1  0.81108400  0.74693000  0.73336100  1.0
  Se  Se10  1  0.48658900  0.94622000  0.67768800  1.0
  Se  Se11  1  0.11564300  0.58687100  0.68878900  1.0
  Se  Se12  1  0.62048500  0.84520400  0.07571700  1.0
  Se  Se13  1  0.37951500  0.15479600  0.92428300  1.0
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