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CsCe

Traditional Materials TRA

MP-ID: mp-1185567 · Space group: P-6m2 (#187)

Basic Information

Formula
CsCe
MP-ID
mp-1185567
Elements
2
Sites
2
Density
5.0065
g/cm³
Volume
90.55
ų
Cell a
3.7606
Å
Cell b
3.7232
Å
Cell c
7.5435
Å
α Angle
90.48
°
β Angle
89.58
°
γ Angle
120.97
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.59 3.7716 100.0 (0,0,2)
27.39 3.2560 17.2 (1,-1,0)
27.67 3.2243 16.8 (1,0,0)
27.95 3.1922 16.4 (0,1,0)
29.79 2.9994 41.5 (1,-1,1)
29.99 2.9796 40.8 (1,-1,-1)
30.10 2.9687 40.4 (1,0,1)
30.18 2.9610 40.1 (1,0,-1)
30.35 2.9455 39.5 (0,1,-1)
30.47 2.9342 39.1 (0,1,1)
36.29 2.4758 8.1 (1,-1,2)
36.60 2.4552 8.0 (1,0,2)
36.62 2.4536 7.9 (1,-1,-2)
36.74 2.4465 7.9 (1,0,-2)
36.79 2.4431 7.9 (0,1,-2)
36.99 2.4302 7.8 (0,1,2)
45.37 1.9989 12.9 (1,-1,3)
45.68 1.9862 12.7 (1,0,3)
45.79 1.9814 12.6 (1,-1,-3)
45.82 1.9804 12.5 (0,1,-3)
45.84 1.9793 12.5 (1,0,-3)
46.07 1.9701 12.3 (0,1,3)
48.26 1.8858 14.4 (0,0,4)
48.41 1.8801 14.2 (2,-1,0)
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Energy Properties

Formation Energy/atom
0.83698
eV/atom
Energy/atom
-27.13756
eV/atom
Energy above Hull
0.8370
eV/atom
Uncorrected Energy
-2.5773
eV/atom
Volume/atom
45.28
ų
c/a Ratio
2.0059

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.5501
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.017120
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Cs · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185567
Reference Citation

The crystal structure and related material properties of CsCe were obtained from the Materials Project database (MP-ID: mp-1185567, 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_CsCe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76062652
_cell_length_b   3.72317736
_cell_length_c   7.54345857
_cell_angle_alpha   90.48175200
_cell_angle_beta   89.57576957
_cell_angle_gamma   120.97413379
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCe
_chemical_formula_sum   'Cs1 Ce1'
_cell_volume   90.55441538
_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
  Cs  Cs0  1  0.33338500  0.66650300  0.24996700  1.0
  Ce  Ce1  1  0.66661800  0.33349900  0.75003300  1.0
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